5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid

C18H23NO4 — CID 70287386

IUPAC5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid
SMILESCOC1=NC(CC=Cc2ccc(OC)cc2C(=O)O)CCCC1
InChIInChI=1S/C18H23NO4/c1-22-15-11-10-13(16(12-15)18(20)21)6-5-8-14-7-3-4-9-17(19-14)23-2/h5-6,10-12,14H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyOHTTVNIPACCUKW-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.78
Rot. Bonds5

About 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid

5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid (PubChem CID 70287386) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid
PubChem CID70287386
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid
SMILESCOC1=NC(CC=Cc2ccc(OC)cc2C(=O)O)CCCC1
InChIInChI=1S/C18H23NO4/c1-22-15-11-10-13(16(12-15)18(20)21)6-5-8-14-7-3-4-9-17(19-14)23-2/h5-6,10-12,14H,3-4,7-9H2,1-2H3,(H,20,21)
InChIKeyOHTTVNIPACCUKW-UHFFFAOYSA-N
XLogP3.78
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic 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

5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
CID 170485850
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
2-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453819
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
CID 125468275
2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
CID 125468273
2-(cyclohexylamino)-5-methoxybenzoic acid
CID 82932893
4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 81303992
2-(3-cyclopentyl-2-hydroxypropoxy)-5-methoxybenzoic acid
CID 103156154
[2-[2-acetyloxy-3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)propoxy]phenyl] acetate
CID 54327617
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053
5-methoxy-2-(4-oxobut-1-enyl)benzohydrazide
CID 170482716

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid (CID 70287386) is 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid is COC1=NC(CC=Cc2ccc(OC)cc2C(=O)O)CCCC1.
What is the InChIKey of 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is OHTTVNIPACCUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-15-11-10-13(16(12-15)18(20)21)6-5-8-14-7-3-4-9-17(19-14)23-2/h5-6,10-12,14H,3-4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid?
5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70287386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).