3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate

C62H68Cl4N2O8 — CID 58385650

IUPAC3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate
SMILESCc1cc(N(c2ccc(CCCOC(=O)CCCl)cc2)c2ccc(-c3ccc(N(c4ccc(CCCOC(=O)CCCl)cc4)c4ccc(CCCOC(=O)CCCl)c(C)c4)cc3)cc2)ccc1CCCOC(=O)CCCl
InChIInChI=1S/C62H68Cl4N2O8/c1-45-43-57(29-15-49(45)9-5-41-75-61(71)33-37-65)67(53-21-11-47(12-22-53)7-3-39-73-59(69)31-35-63)55-25-17-51(18-26-55)52-19-27-56(28-20-52)68(54-23-13-48(14-24-54)8-4-40-74-60(70)32-36-64)58-30-16-50(46(2)44-58)10-6-42-76-62(72)34-38-66/h11-30,43-44H,3-10,31-42H2,1-2H3
InChIKeyKQBPIWUBYHQXEL-UHFFFAOYSA-N
MW1111.04 g/mol
LogP15.33
Rot. Bonds31

About 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate

3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate (PubChem CID 58385650) has the molecular formula C62H68Cl4N2O8 and a molecular weight of 1111.04 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate.

Molecular Properties

Compound Name3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate
PubChem CID58385650
Molecular FormulaC62H68Cl4N2O8
Molecular Weight1111.04 g/mol
Exact Mass1108.37
IUPAC Name3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate
SMILESCc1cc(N(c2ccc(CCCOC(=O)CCCl)cc2)c2ccc(-c3ccc(N(c4ccc(CCCOC(=O)CCCl)cc4)c4ccc(CCCOC(=O)CCCl)c(C)c4)cc3)cc2)ccc1CCCOC(=O)CCCl
InChIInChI=1S/C62H68Cl4N2O8/c1-45-43-57(29-15-49(45)9-5-41-75-61(71)33-37-65)67(53-21-11-47(12-22-53)7-3-39-73-59(69)31-35-63)55-25-17-51(18-26-55)52-19-27-56(28-20-52)68(54-23-13-48(14-24-54)8-4-40-74-60(70)32-36-64)58-30-16-50(46(2)44-58)10-6-42-76-62(72)34-38-66/h11-30,43-44H,3-10,31-42H2,1-2H3
InChIKeyKQBPIWUBYHQXEL-UHFFFAOYSA-N
XLogP15.33
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.04
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate with MolForge

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Related Compounds

3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate
CID 90168252
3-[4-[N-(3,4-dimethylphenyl)-4-(3-hydroxypropyl)anilino]phenyl]propan-1-ol;[4-[4-[N-(3,4-dimethylphenyl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate;3-[4-[N-(3,4-dimethylphenyl)-4-[3-(2-methylprop-2-enoyloxy)propyl]anilino]phenyl]propyl 2-methylprop-2-enoate
CID 157421875
4-[4-[4-(4-but-2-enoyloxybutyl)-N-(3,4-dimethylphenyl)anilino]phenyl]butyl but-2-enoate
CID 123385636
3-[4-[N-(3,4-dimethylphenyl)-4-[3-(4,4,4-trifluorobut-2-enoyloxy)propyl]anilino]phenyl]propyl 4,4,4-trifluorobut-2-enoate
CID 123450384
1-O-[3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl] 5-O-[2-(2-ethoxyethoxy)ethyl] 4-methyl-2-propan-2-ylpentanedioate
CID 58571411
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
2-[4-(4-methyl-N-[2-methyl-4-[3-methyl-4-(4-methyl-N-[4-(2-prop-2-enoyloxyethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]ethyl prop-2-enoate;3-[4-(4-methyl-N-[4-[4-(4-methyl-N-[4-(3-prop-2-enoyloxypropyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propyl prop-2-enoate
CID 161287595
6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316
[4-[N-[4-(hydroxymethyl)-3-methylphenyl]-4-[4-(N-[4-(hydroxymethyl)-3-methylphenyl]-4-methylanilino)phenyl]anilino]phenyl]methanol
CID 59392122

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate?
The IUPAC name of 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate (CID 58385650) is 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate.
What is the SMILES notation for 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate?
The canonical SMILES for 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate is Cc1cc(N(c2ccc(CCCOC(=O)CCCl)cc2)c2ccc(-c3ccc(N(c4ccc(CCCOC(=O)CCCl)cc4)c4ccc(CCCOC(=O)CCCl)c(C)c4)cc3)cc2)ccc1CCCOC(=O)CCCl.
What is the InChIKey of 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate?
The InChIKey is KQBPIWUBYHQXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68Cl4N2O8/c1-45-43-57(29-15-49(45)9-5-41-75-61(71)33-37-65)67(53-21-11-47(12-22-53)7-3-39-73-59(69)31-35-63)55-25-17-51(18-26-55)52-19-27-56(28-20-52)68(54-23-13-48(14-24-54)8-4-40-74-60(70)32-36-64)58-30-16-50(46(2)44-58)10-6-42-76-62(72)34-38-66/h11-30,43-44H,3-10,31-42H2,1-2H3.
What are the key properties of 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate?
3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate has a molecular weight of 1111.04 g/mol, XLogP of 15.33, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[4-[3-(3-chloropropanoyloxy)propyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]-N-[4-[3-(3-chloropropanoyloxy)propyl]-3-methylphenyl]anilino]phenyl]propyl 3-chloropropanoate is sourced from PubChem (CID 58385650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).