3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate

C49H45NO6 — CID 135253996

IUPAC3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C49H45NO6/c1-4-48(51)55-33-9-31-53-45-27-23-42(24-28-45)50(43-25-29-46(30-26-43)54-32-10-34-56-49(52)5-2)44-22-13-36(3)47(35-44)41-20-18-40(19-21-41)39-16-14-38(15-17-39)37-11-7-6-8-12-37/h4-8,11-30,35H,1-2,9-10,31-34H2,3H3
InChIKeyUZQPJNMHISCFNH-UHFFFAOYSA-N
MW743.90 g/mol
LogP11.46
Rot. Bonds18

About 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate

3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate (PubChem CID 135253996) has the molecular formula C49H45NO6 and a molecular weight of 743.90 g/mol. Its IUPAC name is 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
PubChem CID135253996
Molecular FormulaC49H45NO6
Molecular Weight743.90 g/mol
Exact Mass743.32
IUPAC Name3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C49H45NO6/c1-4-48(51)55-33-9-31-53-45-27-23-42(24-28-45)50(43-25-29-46(30-26-43)54-32-10-34-56-49(52)5-2)44-22-13-36(3)47(35-44)41-20-18-40(19-21-41)39-16-14-38(15-17-39)37-11-7-6-8-12-37/h4-8,11-30,35H,1-2,9-10,31-34H2,3H3
InChIKeyUZQPJNMHISCFNH-UHFFFAOYSA-N
XLogP11.46
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 511.46
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-methyl-3-phenanthren-9-ylphenyl)-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253989
9-(5-chloro-2-methylphenyl)-10-phenylanthracene;4-methylaniline;4-methyl-N,N-bis(4-methylphenyl)-3-(10-phenylanthracen-9-yl)aniline;3-[4-[N-[4-methyl-3-(10-phenylanthracen-9-yl)phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 157169498
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
3-[4-(4-phenanthren-9-yl-N-[4-(3-prop-2-enoyloxypropoxy)phenyl]anilino)phenoxy]propyl prop-2-enoate
CID 135254020
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
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-[4-[tert-butyl(dimethyl)silyl]phenyl]-4-[4-[N-[4-[tert-butyl(dimethyl)silyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenyl]anilino]phenoxy]propyl prop-2-enoate
CID 160879601
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378
[4-[N-(3,4-dimethylphenyl)-4-[10-[4-[N-(3,4-dimethylphenyl)-4-(prop-2-enoyloxymethyl)anilino]phenoxy]decoxy]anilino]phenyl]methyl prop-2-enoate
CID 58937618

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate (CID 135253996) is 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(N(c2ccc(OCCCOC(=O)C=C)cc2)c2ccc(C)c(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)cc1.
What is the InChIKey of 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
The InChIKey is UZQPJNMHISCFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45NO6/c1-4-48(51)55-33-9-31-53-45-27-23-42(24-28-45)50(43-25-29-46(30-26-43)54-32-10-34-56-49(52)5-2)44-22-13-36(3)47(35-44)41-20-18-40(19-21-41)39-16-14-38(15-17-39)37-11-7-6-8-12-37/h4-8,11-30,35H,1-2,9-10,31-34H2,3H3.
What are the key properties of 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate?
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate has a molecular weight of 743.90 g/mol, XLogP of 11.46, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 135253996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).