(E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid

C19H25NO4 — CID 142598982

IUPAC(E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)NC(C)(C)C/C=C/C(=O)O)cc(C)c1C
InChIInChI=1S/C19H25NO4/c1-13-11-15(12-16(24-5)14(13)2)8-9-17(21)20-19(3,4)10-6-7-18(22)23/h6-9,11-12H,10H2,1-5H3,(H,20,21)(H,22,23)/b7-6+,9-8+
InChIKeyQPHRYGNOECSMEU-BLHCBFLLSA-N
MW331.41 g/mol
LogP3.25
Rot. Bonds7

About (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid

(E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid (PubChem CID 142598982) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid
PubChem CID142598982
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)NC(C)(C)C/C=C/C(=O)O)cc(C)c1C
InChIInChI=1S/C19H25NO4/c1-13-11-15(12-16(24-5)14(13)2)8-9-17(21)20-19(3,4)10-6-7-18(22)23/h6-9,11-12H,10H2,1-5H3,(H,20,21)(H,22,23)/b7-6+,9-8+
InChIKeyQPHRYGNOECSMEU-BLHCBFLLSA-N
XLogP3.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.25
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

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891432
(Z)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74228960
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
(E)-4-[4-(aminomethyl)-3-methoxy-5-methylphenyl]but-3-en-2-one
CID 142222256
2-methoxy-4-[(1E,4E)-5-(3-methoxy-4,5-dimethylphenyl)-3-methylidenepenta-1,4-dienyl]-6-methylphenol
CID 59180476
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2120392
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoic acid
CID 155606413
N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3377459
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-methylbutan-2-yl)prop-2-enamide
CID 2668646
(E)-3-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 46554675
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
CID 146846078
methyl (2S)-2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbutanoate
CID 94801002

Frequently Asked Questions

What is the IUPAC name of (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid?
The IUPAC name of (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid (CID 142598982) is (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid.
What is the SMILES notation for (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid?
The canonical SMILES for (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid is COc1cc(/C=C/C(=O)NC(C)(C)C/C=C/C(=O)O)cc(C)c1C.
What is the InChIKey of (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid?
The InChIKey is QPHRYGNOECSMEU-BLHCBFLLSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13-11-15(12-16(24-5)14(13)2)8-9-17(21)20-19(3,4)10-6-7-18(22)23/h6-9,11-12H,10H2,1-5H3,(H,20,21)(H,22,23)/b7-6+,9-8+.
What are the key properties of (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid?
(E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid has a molecular weight of 331.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid is sourced from PubChem (CID 142598982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).