(E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate

C21H22NO5- — CID 7481356

IUPAC(E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2C)C(=O)[O-])cc1OCC
InChIInChI=1S/C21H23NO5/c1-4-26-18-11-10-15(13-19(18)27-5-2)12-17(21(24)25)22-20(23)16-9-7-6-8-14(16)3/h6-13H,4-5H2,1-3H3,(H,22,23)(H,24,25)/p-1/b17-12+
InChIKeyGQYSHFJQFCELLN-SFQUDFHCSA-M
MW368.41 g/mol
LogP2.31
Rot. Bonds8

About (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate

(E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate (PubChem CID 7481356) has the molecular formula C21H22NO5- and a molecular weight of 368.41 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
PubChem CID7481356
Molecular FormulaC21H22NO5-
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
SMILESCCOc1ccc(/C=C(/NC(=O)c2ccccc2C)C(=O)[O-])cc1OCC
InChIInChI=1S/C21H23NO5/c1-4-26-18-11-10-15(13-19(18)27-5-2)12-17(21(24)25)22-20(23)16-9-7-6-8-14(16)3/h6-13H,4-5H2,1-3H3,(H,22,23)(H,24,25)/p-1/b17-12+
InChIKeyGQYSHFJQFCELLN-SFQUDFHCSA-M
XLogP2.31
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.31
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

(E)-2-[(4-chlorobenzoyl)amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7481722
(E)-3-(4-chlorophenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate
CID 2190329
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7139973
N-(3,4-diethoxyphenyl)-2-methylbenzamide
CID 26212680
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylbenzamide
CID 3508725
(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 6210094
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylbenzamide
CID 46649898
(E)-3-(3,4-diethoxyphenyl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9103990
2-benzamido-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772715
4-[(2Z)-2-[[3-ethoxy-4-(2-methylbenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoate
CID 7561503
[2-ethoxy-4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984343
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate?
The IUPAC name of (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate (CID 7481356) is (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate.
What is the SMILES notation for (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate?
The canonical SMILES for (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate is CCOc1ccc(/C=C(/NC(=O)c2ccccc2C)C(=O)[O-])cc1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate?
The InChIKey is GQYSHFJQFCELLN-SFQUDFHCSA-M. The full InChI is InChI=1S/C21H23NO5/c1-4-26-18-11-10-15(13-19(18)27-5-2)12-17(21(24)25)22-20(23)16-9-7-6-8-14(16)3/h6-13H,4-5H2,1-3H3,(H,22,23)(H,24,25)/p-1/b17-12+.
What are the key properties of (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate?
(E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate has a molecular weight of 368.41 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxyphenyl)-2-[(2-methylbenzoyl)amino]prop-2-enoate is sourced from PubChem (CID 7481356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).