3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate

C40H43NO4 — CID 58876614

IUPAC3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc(CCCOC(=O)C=C)cc(CCc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C40H43NO4/c1-5-39(42)44-25-7-9-33-27-34(10-8-26-45-40(43)6-2)29-35(28-33)16-15-32-17-23-38(24-18-32)41(36-19-11-30(3)12-20-36)37-21-13-31(4)14-22-37/h5-6,11-14,17-24,27-29H,1-2,7-10,15-16,25-26H2,3-4H3
InChIKeyFPMNFHZDZJGMKJ-UHFFFAOYSA-N
MW601.79 g/mol
LogP8.88
Rot. Bonds16

About 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate

3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate (PubChem CID 58876614) has the molecular formula C40H43NO4 and a molecular weight of 601.79 g/mol. Its IUPAC name is 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
PubChem CID58876614
Molecular FormulaC40H43NO4
Molecular Weight601.79 g/mol
Exact Mass601.32
IUPAC Name3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1cc(CCCOC(=O)C=C)cc(CCc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c1
InChIInChI=1S/C40H43NO4/c1-5-39(42)44-25-7-9-33-27-34(10-8-26-45-40(43)6-2)29-35(28-33)16-15-32-17-23-38(24-18-32)41(36-19-11-30(3)12-20-36)37-21-13-31(4)14-22-37/h5-6,11-14,17-24,27-29H,1-2,7-10,15-16,25-26H2,3-4H3
InChIKeyFPMNFHZDZJGMKJ-UHFFFAOYSA-N
XLogP8.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
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-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
CID 170682277
3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate
CID 170284469
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
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
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethyl prop-2-enoate;2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate;3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]propyl prop-2-enoate;2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate;2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl prop-2-enoate;3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propyl prop-2-enoate;[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl] prop-2-enoate;[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl] prop-2-enoate
CID 158760784
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094
2-[4-[bis(4-methylbenzoyl)amino]phenyl]ethyl prop-2-enoate
CID 22374556
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 58961751

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate (CID 58876614) is 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1cc(CCCOC(=O)C=C)cc(CCc2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
The InChIKey is FPMNFHZDZJGMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43NO4/c1-5-39(42)44-25-7-9-33-27-34(10-8-26-45-40(43)6-2)29-35(28-33)16-15-32-17-23-38(24-18-32)41(36-19-11-30(3)12-20-36)37-21-13-31(4)14-22-37/h5-6,11-14,17-24,27-29H,1-2,7-10,15-16,25-26H2,3-4H3.
What are the key properties of 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate?
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate has a molecular weight of 601.79 g/mol, XLogP of 8.88, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate is sourced from PubChem (CID 58876614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).