4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid

C17H13ClO3 — CID 21480615

IUPAC4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid
SMILESCOc1ccc2c(c1)C1(C(=O)O)CC2c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO3/c1-21-10-3-5-12-13-8-17(16(19)20,15(12)7-10)14-6-9(18)2-4-11(13)14/h2-7,13H,8H2,1H3,(H,19,20)
InChIKeyBVBDMQVIROLVQT-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.57
Rot. Bonds2

About 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid

4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid (PubChem CID 21480615) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid
PubChem CID21480615
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid
SMILESCOc1ccc2c(c1)C1(C(=O)O)CC2c2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO3/c1-21-10-3-5-12-13-8-17(16(19)20,15(12)7-10)14-6-9(18)2-4-11(13)14/h2-7,13H,8H2,1H3,(H,19,20)
InChIKeyBVBDMQVIROLVQT-UHFFFAOYSA-N
XLogP3.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid?
The IUPAC name of 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid (CID 21480615) is 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid.
What is the SMILES notation for 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid?
The canonical SMILES for 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid is COc1ccc2c(c1)C1(C(=O)O)CC2c2ccc(Cl)cc21.
What is the InChIKey of 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid?
The InChIKey is BVBDMQVIROLVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-10-3-5-12-13-8-17(16(19)20,15(12)7-10)14-6-9(18)2-4-11(13)14/h2-7,13H,8H2,1H3,(H,19,20).
What are the key properties of 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid?
4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid has a molecular weight of 300.74 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid is sourced from PubChem (CID 21480615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).