(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid

C28H38N2O5 — CID 68962204

IUPAC(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cc2OCCCC)c1
InChIInChI=1S/C28H38N2O5/c1-5-8-10-16-29-28(33)30(4)23-13-11-12-22(20-23)24-15-14-21(18-25(24)35-17-9-6-2)19-26(27(31)32)34-7-3/h11-15,18-20H,5-10,16-17H2,1-4H3,(H,29,33)(H,31,32)/b26-19+
InChIKeyOPKHWCBRHYOHKG-LGUFXXKBSA-N
MW482.62 g/mol
LogP6.33
Rot. Bonds14

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

(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid (PubChem CID 68962204) has the molecular formula C28H38N2O5 and a molecular weight of 482.62 g/mol. Its IUPAC name is (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
PubChem CID68962204
Molecular FormulaC28H38N2O5
Molecular Weight482.62 g/mol
Exact Mass482.28
IUPAC Name(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cc2OCCCC)c1
InChIInChI=1S/C28H38N2O5/c1-5-8-10-16-29-28(33)30(4)23-13-11-12-22(20-23)24-15-14-21(18-25(24)35-17-9-6-2)19-26(27(31)32)34-7-3/h11-15,18-20H,5-10,16-17H2,1-4H3,(H,29,33)(H,31,32)/b26-19+
InChIKeyOPKHWCBRHYOHKG-LGUFXXKBSA-N
XLogP6.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68961361
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
CID 71267655
(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)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
CID 69017206
3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxybut-2-enoic acid
CID 91480686
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid?
The IUPAC name of (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid (CID 68962204) is (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cc2OCCCC)c1.
What is the InChIKey of (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid?
The InChIKey is OPKHWCBRHYOHKG-LGUFXXKBSA-N. The full InChI is InChI=1S/C28H38N2O5/c1-5-8-10-16-29-28(33)30(4)23-13-11-12-22(20-23)24-15-14-21(18-25(24)35-17-9-6-2)19-26(27(31)32)34-7-3/h11-15,18-20H,5-10,16-17H2,1-4H3,(H,29,33)(H,31,32)/b26-19+.
What are the key properties of (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid?
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid has a molecular weight of 482.62 g/mol, XLogP of 6.33, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 68962204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).