3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate

C52H52N2O5 — CID 123360610

IUPAC3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=CC)cc2)c2ccc(Oc3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H52N2O5/c1-5-9-51(55)57-37-7-11-41-17-25-45(26-18-41)54(46-27-19-42(20-28-46)12-8-38-58-52(56)10-6-2)48-31-35-50(36-32-48)59-49-33-29-47(30-34-49)53(43-21-13-39(3)14-22-43)44-23-15-40(4)16-24-44/h5-6,9-10,13-36H,7-8,11-12,37-38H2,1-4H3
InChIKeyWKBWCCVJFHOYBX-UHFFFAOYSA-N
MW785.00 g/mol
LogP13.14
Rot. Bonds18

About 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate

3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate (PubChem CID 123360610) has the molecular formula C52H52N2O5 and a molecular weight of 785.00 g/mol. Its IUPAC name is 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate.

Molecular Properties

Compound Name3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate
PubChem CID123360610
Molecular FormulaC52H52N2O5
Molecular Weight785.00 g/mol
Exact Mass784.39
IUPAC Name3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate
SMILESCC=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=CC)cc2)c2ccc(Oc3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H52N2O5/c1-5-9-51(55)57-37-7-11-41-17-25-45(26-18-41)54(46-27-19-42(20-28-46)12-8-38-58-52(56)10-6-2)48-31-35-50(36-32-48)59-49-33-29-47(30-34-49)53(43-21-13-39(3)14-22-43)44-23-15-40(4)16-24-44/h5-6,9-10,13-36H,7-8,11-12,37-38H2,1-4H3
InChIKeyWKBWCCVJFHOYBX-UHFFFAOYSA-N
XLogP13.14
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.00
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(N-[4-[4-(N-[4-[3-[(E)-but-2-enoyl]oxypropyl]phenyl]-4-methylanilino)phenoxy]phenyl]-4-methylanilino)phenyl]propyl (E)-but-2-enoate
CID 90168269
4-[4-[4-(4-but-2-enoyloxybutyl)-N-(3,4-dimethylphenyl)anilino]phenyl]butyl but-2-enoate
CID 123385636
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
3-[4-[N-(3,4-dimethylphenyl)-4-[3-[(E)-pent-2-enoyl]oxypropyl]anilino]phenyl]propyl (E)-pent-2-enoate
CID 90168252
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
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
acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
CID 142415124
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
CID 170682277
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
2-phenylethyl (E)-but-2-enoate
CID 5354304

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate?
The IUPAC name of 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate (CID 123360610) is 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate.
What is the SMILES notation for 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate?
The canonical SMILES for 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate is CC=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=CC)cc2)c2ccc(Oc3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate?
The InChIKey is WKBWCCVJFHOYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N2O5/c1-5-9-51(55)57-37-7-11-41-17-25-45(26-18-41)54(46-27-19-42(20-28-46)12-8-38-58-52(56)10-6-2)48-31-35-50(36-32-48)59-49-33-29-47(30-34-49)53(43-21-13-39(3)14-22-43)44-23-15-40(4)16-24-44/h5-6,9-10,13-36H,7-8,11-12,37-38H2,1-4H3.
What are the key properties of 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate?
3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate has a molecular weight of 785.00 g/mol, XLogP of 13.14, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-but-2-enoyloxypropyl)-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]anilino]phenyl]propyl but-2-enoate is sourced from PubChem (CID 123360610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).