(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C30H26N2O3 — CID 127025128

IUPAC(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2cccc3[nH]c4ccccc4c23)ccc1O
InChIInChI=1S/C30H26N2O3/c1-35-28-18-21(14-16-27(28)33)15-17-29(34)32(19-22-8-3-2-4-9-22)20-23-10-7-13-26-30(23)24-11-5-6-12-25(24)31-26/h2-18,31,33H,19-20H2,1H3/b17-15+
InChIKeyJAKPSZRITXQAMX-BMRADRMJSA-N
MW462.55 g/mol
LogP6.28
Rot. Bonds7

About (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 127025128) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID127025128
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2cccc3[nH]c4ccccc4c23)ccc1O
InChIInChI=1S/C30H26N2O3/c1-35-28-18-21(14-16-27(28)33)15-17-29(34)32(19-22-8-3-2-4-9-22)20-23-10-7-13-26-30(23)24-11-5-6-12-25(24)31-26/h2-18,31,33H,19-20H2,1H3/b17-15+
InChIKeyJAKPSZRITXQAMX-BMRADRMJSA-N
XLogP6.28
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
(E)-3-(4-hydroxy-3-methoxyphenyl)-N'-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N'-bis(2-phenylethyl)prop-2-enehydrazide
CID 102432376
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
3-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-10H-acridin-9-one
CID 101038953
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75910588
(E)-N-hydroxy-3-[4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 166627565
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 74346577
N-hydroxy-4-[[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-[2-(5-methoxy-1H-indol-3-yl)ethyl]amino]methyl]benzamide
CID 166630821

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 127025128) is (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2cccc3[nH]c4ccccc4c23)ccc1O.
What is the InChIKey of (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is JAKPSZRITXQAMX-BMRADRMJSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-35-28-18-21(14-16-27(28)33)15-17-29(34)32(19-22-8-3-2-4-9-22)20-23-10-7-13-26-30(23)24-11-5-6-12-25(24)31-26/h2-18,31,33H,19-20H2,1H3/b17-15+.
What are the key properties of (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 127025128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).