1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C20H19NO4 — CID 84559554

IUPAC1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1cccc(/C=C/C(=O)NC2(C(=O)O)CC2c2ccccc2)c1
InChIInChI=1S/C20H19NO4/c1-25-16-9-5-6-14(12-16)10-11-18(22)21-20(19(23)24)13-17(20)15-7-3-2-4-8-15/h2-12,17H,13H2,1H3,(H,21,22)(H,23,24)/b11-10+
InChIKeyNYEOSEYOMUWHEZ-ZHACJKMWSA-N
MW337.38 g/mol
LogP2.84
Rot. Bonds6

About 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid

1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 84559554) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID84559554
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCOc1cccc(/C=C/C(=O)NC2(C(=O)O)CC2c2ccccc2)c1
InChIInChI=1S/C20H19NO4/c1-25-16-9-5-6-14(12-16)10-11-18(22)21-20(19(23)24)13-17(20)15-7-3-2-4-8-15/h2-12,17H,13H2,1H3,(H,21,22)(H,23,24)/b11-10+
InChIKeyNYEOSEYOMUWHEZ-ZHACJKMWSA-N
XLogP2.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.84
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

1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84562022
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
(E)-N-cyclododecyl-3-(3-methoxyphenyl)prop-2-enamide
CID 27396979
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 7929667
1-[4-(4-methoxyphenoxy)butanoylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559138
(E)-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 110903601
(E)-3-(3-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723936
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
1-[(3-methylbenzoyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559404
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 84559554) is 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid is COc1cccc(/C=C/C(=O)NC2(C(=O)O)CC2c2ccccc2)c1.
What is the InChIKey of 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is NYEOSEYOMUWHEZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19NO4/c1-25-16-9-5-6-14(12-16)10-11-18(22)21-20(19(23)24)13-17(20)15-7-3-2-4-8-15/h2-12,17H,13H2,1H3,(H,21,22)(H,23,24)/b11-10+.
What are the key properties of 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 84559554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).