(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid

C23H28N2O4 — CID 68959382

IUPAC(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OC)C(=O)O)cc2)c1
InChIInChI=1S/C23H28N2O4/c1-4-5-6-14-24-23(28)25(2)20-9-7-8-19(16-20)18-12-10-17(11-13-18)15-21(29-3)22(26)27/h7-13,15-16H,4-6,14H2,1-3H3,(H,24,28)(H,26,27)/b21-15+
InChIKeyUQXPYDMYLSMUTQ-RCCKNPSSSA-N
MW396.49 g/mol
LogP4.76
Rot. Bonds9

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

(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid (PubChem CID 68959382) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
PubChem CID68959382
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OC)C(=O)O)cc2)c1
InChIInChI=1S/C23H28N2O4/c1-4-5-6-14-24-23(28)25(2)20-9-7-8-19(16-20)18-12-10-17(11-13-18)15-21(29-3)22(26)27/h7-13,15-16H,4-6,14H2,1-3H3,(H,24,28)(H,26,27)/b21-15+
InChIKeyUQXPYDMYLSMUTQ-RCCKNPSSSA-N
XLogP4.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.76
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-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
CID 91185726
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
(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
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate;(Z)-2-ethoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoate
CID 159107043
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 (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404

Frequently Asked Questions

What is the IUPAC name of (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid (CID 68959382) is (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OC)C(=O)O)cc2)c1.
What is the InChIKey of (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is UQXPYDMYLSMUTQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-5-6-14-24-23(28)25(2)20-9-7-8-19(16-20)18-12-10-17(11-13-18)15-21(29-3)22(26)27/h7-13,15-16H,4-6,14H2,1-3H3,(H,24,28)(H,26,27)/b21-15+.
What are the key properties of (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid?
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 396.49 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68959382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).