(Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one

C24H23NO4 — CID 6505710

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one
SMILESCOc1ccc(/C(=C/Nc2ccc(Oc3ccccc3)cc2)C(C)=O)cc1OC
InChIInChI=1S/C24H23NO4/c1-17(26)22(18-9-14-23(27-2)24(15-18)28-3)16-25-19-10-12-21(13-11-19)29-20-7-5-4-6-8-20/h4-16,25H,1-3H3/b22-16+
InChIKeyDJQBUTCVNIUKOJ-CJLVFECKSA-N
MW389.45 g/mol
LogP5.54
Rot. Bonds8

About (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one

(Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one (PubChem CID 6505710) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one
PubChem CID6505710
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one
SMILESCOc1ccc(/C(=C/Nc2ccc(Oc3ccccc3)cc2)C(C)=O)cc1OC
InChIInChI=1S/C24H23NO4/c1-17(26)22(18-9-14-23(27-2)24(15-18)28-3)16-25-19-10-12-21(13-11-19)29-20-7-5-4-6-8-20/h4-16,25H,1-3H3/b22-16+
InChIKeyDJQBUTCVNIUKOJ-CJLVFECKSA-N
XLogP5.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
4-methoxy-3-phenoxy-N-phenylbenzamide
CID 18626251
N-(3,4-dimethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 54781369
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272
3,4-dimethoxy-N-(4-pyridin-3-yloxyphenyl)benzamide
CID 90643074
3-(2,5-dimethoxyanilino)-2-phenylprop-2-enoic acid
CID 70039083
3-chloro-4,5-dimethoxy-N-(4-phenoxyphenyl)benzamide
CID 4033841
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
5-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)-1,3-oxazole-4-carboxamide
CID 6489736
3,4-dimethoxy-N-[2-(3-phenoxyphenoxy)ethyl]benzamide
CID 4065417
(Z)-3-(4-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849624

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one (CID 6505710) is (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one is COc1ccc(/C(=C/Nc2ccc(Oc3ccccc3)cc2)C(C)=O)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one?
The InChIKey is DJQBUTCVNIUKOJ-CJLVFECKSA-N. The full InChI is InChI=1S/C24H23NO4/c1-17(26)22(18-9-14-23(27-2)24(15-18)28-3)16-25-19-10-12-21(13-11-19)29-20-7-5-4-6-8-20/h4-16,25H,1-3H3/b22-16+.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one?
(Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one has a molecular weight of 389.45 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-4-(4-phenoxyanilino)but-3-en-2-one is sourced from PubChem (CID 6505710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).