1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid

C23H24BrNO5 — CID 175156178

IUPAC1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)NC2(C(=O)O)CCCCC2)ccc1Oc1cccc(Br)c1
InChIInChI=1S/C23H24BrNO5/c1-29-20-14-16(8-10-19(20)30-18-7-5-6-17(24)15-18)9-11-21(26)25-23(22(27)28)12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyBNUUADJLZFHXEE-UHFFFAOYSA-N
MW474.35 g/mol
LogP5.17
Rot. Bonds7

About 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid

1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid (PubChem CID 175156178) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid
PubChem CID175156178
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)NC2(C(=O)O)CCCCC2)ccc1Oc1cccc(Br)c1
InChIInChI=1S/C23H24BrNO5/c1-29-20-14-16(8-10-19(20)30-18-7-5-6-17(24)15-18)9-11-21(26)25-23(22(27)28)12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyBNUUADJLZFHXEE-UHFFFAOYSA-N
XLogP5.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.35
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 52725058
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43091960
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427653
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 67179833
1-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 67179836
ethyl 1-[3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoylamino]cyclopentane-1-carboxylate
CID 175154822
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
N-[2-(3-bromophenoxy)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76867422
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 91941989
1-[[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427810
methyl 1-[[(E)-3-[4-[(3,5-difluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexane-1-carboxylate
CID 156783458

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid (CID 175156178) is 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid is COc1cc(C=CC(=O)NC2(C(=O)O)CCCCC2)ccc1Oc1cccc(Br)c1.
What is the InChIKey of 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BNUUADJLZFHXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-29-20-14-16(8-10-19(20)30-18-7-5-6-17(24)15-18)9-11-21(26)25-23(22(27)28)12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid?
1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 474.35 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-bromophenoxy)-3-methoxyphenyl]prop-2-enoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175156178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).