4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

C18H18O3 — CID 82047665

IUPAC4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCc1cc2c(cc1C)OC(c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C18H18O3/c1-11-9-15-7-8-16(21-17(15)10-12(11)2)13-3-5-14(6-4-13)18(19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,20)
InChIKeyPCJOPBFQVCDINF-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.07
Rot. Bonds2

About 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid

4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (PubChem CID 82047665) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
PubChem CID82047665
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCc1cc2c(cc1C)OC(c1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C18H18O3/c1-11-9-15-7-8-16(21-17(15)10-12(11)2)13-3-5-14(6-4-13)18(19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,20)
InChIKeyPCJOPBFQVCDINF-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The IUPAC name of 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid (CID 82047665) is 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The canonical SMILES for 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is Cc1cc2c(cc1C)OC(c1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The InChIKey is PCJOPBFQVCDINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-9-15-7-8-16(21-17(15)10-12(11)2)13-3-5-14(6-4-13)18(19)20/h3-6,9-10,16H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid is sourced from PubChem (CID 82047665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).