bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid

C18H22O3 — CID 68745191

IUPACbicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid
SMILESC1=CC2CCC1C2.CCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C11H12O3.C7H10/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13;1-2-7-4-3-6(1)5-7/h3-8H,2H2,1H3,(H,12,13);1-2,6-7H,3-5H2
InChIKeyHCAZCCPKJLXJIT-UHFFFAOYSA-N
MW286.37 g/mol
LogP4.16
Rot. Bonds4

About bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid

bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid (PubChem CID 68745191) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid
PubChem CID68745191
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid
SMILESC1=CC2CCC1C2.CCOc1ccccc1C=CC(=O)O
InChIInChI=1S/C11H12O3.C7H10/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13;1-2-7-4-3-6(1)5-7/h3-8H,2H2,1H3,(H,12,13);1-2,6-7H,3-5H2
InChIKeyHCAZCCPKJLXJIT-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic 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

2,4-bis(2-ethoxyphenyl)cyclobutane-1,3-dicarboxylic acid;(E)-3-(2-ethoxyphenyl)prop-2-enoic acid
CID 139063555
(E)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 9214408
N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 73010718
(Z)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 97305713
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
2-[cyclopropyl-[(Z)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 129408081
2-[cyclopropyl-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 60826708
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
3-(2-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 76872157
3-(2-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034106
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(E)-3-[2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410475

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid (CID 68745191) is bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid is C1=CC2CCC1C2.CCOc1ccccc1C=CC(=O)O.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid?
The InChIKey is HCAZCCPKJLXJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C7H10/c1-2-14-10-6-4-3-5-9(10)7-8-11(12)13;1-2-7-4-3-6(1)5-7/h3-8H,2H2,1H3,(H,12,13);1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid?
bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;3-(2-ethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 68745191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).