(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid

C25H32N2O4 — CID 68961394

IUPAC(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O4/c1-4-6-7-8-16-26-25(30)27(3)22-11-9-10-21(18-22)20-14-12-19(13-15-20)17-23(24(28)29)31-5-2/h9-15,17-18H,4-8,16H2,1-3H3,(H,26,30)(H,28,29)/b23-17+
InChIKeyBRZHKBRQICOVKP-HAVVHWLPSA-N
MW424.54 g/mol
LogP5.54
Rot. Bonds11

About (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid

(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid (PubChem CID 68961394) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
PubChem CID68961394
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O4/c1-4-6-7-8-16-26-25(30)27(3)22-11-9-10-21(18-22)20-14-12-19(13-15-20)17-23(24(28)29)31-5-2/h9-15,17-18H,4-8,16H2,1-3H3,(H,26,30)(H,28,29)/b23-17+
InChIKeyBRZHKBRQICOVKP-HAVVHWLPSA-N
XLogP5.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
(E)-2-ethoxy-3-[4-[3-[methyl-[(4-methylphenyl)carbamoyl]amino]phenyl]phenyl]prop-2-enoic acid
CID 68958012
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate
CID 159107043
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid (CID 68961394) is (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid is CCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cc2)c1.
What is the InChIKey of (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is BRZHKBRQICOVKP-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-6-7-8-16-26-25(30)27(3)22-11-9-10-21(18-22)20-14-12-19(13-15-20)17-23(24(28)29)31-5-2/h9-15,17-18H,4-8,16H2,1-3H3,(H,26,30)(H,28,29)/b23-17+.
What are the key properties of (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid?
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 424.54 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68961394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).