[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate

C42H39NO4 — CID 58961751

IUPAC[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)COc1ccc(CCc2ccc(Cc3ccc(N(c4ccc(C)cc4)c4ccc(COC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H39NO4/c1-4-40(44)30-46-41-26-18-33(19-27-41)9-8-32-10-12-34(13-11-32)28-35-14-22-38(23-15-35)43(37-20-6-31(3)7-21-37)39-24-16-36(17-25-39)29-47-42(45)5-2/h4-7,10-27H,1-2,8-9,28-30H2,3H3
InChIKeyULHDKILWDIQRRC-UHFFFAOYSA-N
MW621.78 g/mol
LogP9.20
Rot. Bonds15

About [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate

[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate (PubChem CID 58961751) has the molecular formula C42H39NO4 and a molecular weight of 621.78 g/mol. Its IUPAC name is [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate
PubChem CID58961751
Molecular FormulaC42H39NO4
Molecular Weight621.78 g/mol
Exact Mass621.29
IUPAC Name[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate
SMILESC=CC(=O)COc1ccc(CCc2ccc(Cc3ccc(N(c4ccc(C)cc4)c4ccc(COC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H39NO4/c1-4-40(44)30-46-41-26-18-33(19-27-41)9-8-32-10-12-34(13-11-32)28-35-14-22-38(23-15-35)43(37-20-6-31(3)7-21-37)39-24-16-36(17-25-39)29-47-42(45)5-2/h4-7,10-27H,1-2,8-9,28-30H2,3H3
InChIKeyULHDKILWDIQRRC-UHFFFAOYSA-N
XLogP9.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
[4-(4-methyl-N-[4-[[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]methoxymethyl]phenyl]anilino)phenyl] prop-2-enoate
CID 22089867
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
[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
[4-(4-methyl-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]anilino)phenyl]methanol;[4-(4-methyl-N-[4-[(E)-2-[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl]ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate;prop-2-enoyl chloride
CID 90823968
[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 135297284
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
2-[4-[4-(6-methoxyhexyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 58883094
[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate
CID 90291381
[4-(4-nitro-N-[4-[4-[4-(4-nitro-N-(4-prop-2-enoyloxyphenyl)anilino)phenoxy]butoxy]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 22089911

Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate?
The IUPAC name of [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) is [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate is C=CC(=O)COc1ccc(CCc2ccc(Cc3ccc(N(c4ccc(C)cc4)c4ccc(COC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate?
The InChIKey is ULHDKILWDIQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO4/c1-4-40(44)30-46-41-26-18-33(19-27-41)9-8-32-10-12-34(13-11-32)28-35-14-22-38(23-15-35)43(37-20-6-31(3)7-21-37)39-24-16-36(17-25-39)29-47-42(45)5-2/h4-7,10-27H,1-2,8-9,28-30H2,3H3.
What are the key properties of [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate?
[4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate has a molecular weight of 621.78 g/mol, XLogP of 9.20, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-N-[4-[[4-[2-[4-(2-oxobut-3-enoxy)phenyl]ethyl]phenyl]methyl]phenyl]anilino)phenyl]methyl prop-2-enoate is sourced from PubChem (CID 58961751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).