(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one

C24H29NO4 — CID 9291540

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29NO4/c1-27-20-12-10-19(11-13-20)21-7-5-4-6-16-25(21)24(26)15-9-18-8-14-22(28-2)23(17-18)29-3/h8-15,17,21H,4-7,16H2,1-3H3/b15-9+/t21-/m0/s1
InChIKeyHMRHJLLDRCIBOR-NMQRCDEWSA-N
MW395.50 g/mol
LogP4.87
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one (PubChem CID 9291540) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
PubChem CID9291540
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H29NO4/c1-27-20-12-10-19(11-13-20)21-7-5-4-6-16-25(21)24(26)15-9-18-8-14-22(28-2)23(17-18)29-3/h8-15,17,21H,4-7,16H2,1-3H3/b15-9+/t21-/m0/s1
InChIKeyHMRHJLLDRCIBOR-NMQRCDEWSA-N
XLogP4.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 9466578
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 121146992
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 17429655
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
(E)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24513474

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one (CID 9291540) is (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one is COc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one?
The InChIKey is HMRHJLLDRCIBOR-NMQRCDEWSA-N. The full InChI is InChI=1S/C24H29NO4/c1-27-20-12-10-19(11-13-20)21-7-5-4-6-16-25(21)24(26)15-9-18-8-14-22(28-2)23(17-18)29-3/h8-15,17,21H,4-7,16H2,1-3H3/b15-9+/t21-/m0/s1.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one has a molecular weight of 395.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9291540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).