(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid

C27H36N2O5 — CID 71267655

IUPAC(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
SMILESCCCCNC(=O)N(CC)c1cccc(-c2ccc(/C=C(\OC)C(=O)O)cc2OCCCC)c1
InChIInChI=1S/C27H36N2O5/c1-5-8-15-28-27(32)29(7-3)22-12-10-11-21(19-22)23-14-13-20(18-25(33-4)26(30)31)17-24(23)34-16-9-6-2/h10-14,17-19H,5-9,15-16H2,1-4H3,(H,28,32)(H,30,31)/b25-18-
InChIKeyVHAIQELXUJDZQB-BWAHOGKJSA-N
MW468.59 g/mol
LogP5.94
Rot. Bonds13

About (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid

(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 71267655) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
PubChem CID71267655
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
SMILESCCCCNC(=O)N(CC)c1cccc(-c2ccc(/C=C(\OC)C(=O)O)cc2OCCCC)c1
InChIInChI=1S/C27H36N2O5/c1-5-8-15-28-27(32)29(7-3)22-12-10-11-21(19-22)23-14-13-20(18-25(33-4)26(30)31)17-24(23)34-16-9-6-2/h10-14,17-19H,5-9,15-16H2,1-4H3,(H,28,32)(H,30,31)/b25-18-
InChIKeyVHAIQELXUJDZQB-BWAHOGKJSA-N
XLogP5.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.94
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

(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
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
CID 69017206
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68961361
3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
CID 68720578
(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68965764
3-[4-[3-[ethyl(heptylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 67272551
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
(E)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-phenylmethoxyphenyl]prop-2-enoic acid
CID 11605749
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid?
The IUPAC name of (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid (CID 71267655) is (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid is CCCCNC(=O)N(CC)c1cccc(-c2ccc(/C=C(\OC)C(=O)O)cc2OCCCC)c1.
What is the InChIKey of (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid?
The InChIKey is VHAIQELXUJDZQB-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-5-8-15-28-27(32)29(7-3)22-12-10-11-21(19-22)23-14-13-20(18-25(33-4)26(30)31)17-24(23)34-16-9-6-2/h10-14,17-19H,5-9,15-16H2,1-4H3,(H,28,32)(H,30,31)/b25-18-.
What are the key properties of (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid?
(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 468.59 g/mol, XLogP of 5.94, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 71267655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).