(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid

C28H38N2O4 — CID 68965764

IUPAC(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCCCCCNC(=O)Nc1cccc(-c2ccc(/C=C(/C)C(=O)O)cc2OCCCC)c1
InChIInChI=1S/C28H38N2O4/c1-4-6-8-9-10-16-29-28(33)30-24-13-11-12-23(20-24)25-15-14-22(18-21(3)27(31)32)19-26(25)34-17-7-5-2/h11-15,18-20H,4-10,16-17H2,1-3H3,(H,31,32)(H2,29,30,33)/b21-18-
InChIKeyRLLQEJHYYYNQRR-UZYVYHOESA-N
MW466.62 g/mol
LogP7.11
Rot. Bonds14

About (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid

(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 68965764) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID68965764
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCCCCCNC(=O)Nc1cccc(-c2ccc(/C=C(/C)C(=O)O)cc2OCCCC)c1
InChIInChI=1S/C28H38N2O4/c1-4-6-8-9-10-16-29-28(33)30-24-13-11-12-23(20-24)25-15-14-22(18-21(3)27(31)32)19-26(25)34-17-7-5-2/h11-15,18-20H,4-10,16-17H2,1-3H3,(H,31,32)(H2,29,30,33)/b21-18-
InChIKeyRLLQEJHYYYNQRR-UZYVYHOESA-N
XLogP7.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-(2-ethoxyethoxy)-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 68961361
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204
3-[3-butoxy-4-[3-(methylamino)phenyl]phenyl]prop-2-enoic acid
CID 67273197
methyl 3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoate
CID 90763161
3-[3-butoxy-4-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]phenyl]-2-methylprop-2-enoic acid
CID 69112685
(Z)-3-[3-butoxy-4-[3-[butylcarbamoyl(ethyl)amino]phenyl]phenyl]-2-methoxyprop-2-enoic acid
CID 71267655
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
CID 69017206
1-dodecyl-3-phenylurea
CID 3697946
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
(E)-2-methyl-3-(3-tetradecoxyphenyl)prop-2-enoic acid
CID 12636970
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-hexylurea
CID 135329820

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid (CID 68965764) is (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid is CCCCCCCNC(=O)Nc1cccc(-c2ccc(/C=C(/C)C(=O)O)cc2OCCCC)c1.
What is the InChIKey of (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is RLLQEJHYYYNQRR-UZYVYHOESA-N. The full InChI is InChI=1S/C28H38N2O4/c1-4-6-8-9-10-16-29-28(33)30-24-13-11-12-23(20-24)25-15-14-22(18-21(3)27(31)32)19-26(25)34-17-7-5-2/h11-15,18-20H,4-10,16-17H2,1-3H3,(H,31,32)(H2,29,30,33)/b21-18-.
What are the key properties of (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid?
(Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 466.62 g/mol, XLogP of 7.11, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-butoxy-4-[3-(heptylcarbamoylamino)phenyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 68965764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).