2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid

C23H22O4 — CID 162656091

IUPAC2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
SMILESCC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1
InChIInChI=1S/C23H22O4/c1-23(2)12-11-17-19(22(24)25)13-18-16(21(17)27-23)9-6-10-20(18)26-14-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)
InChIKeySNVVBVWONGWLRC-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.22
Rot. Bonds4

About 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid

2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid (PubChem CID 162656091) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
PubChem CID162656091
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
SMILESCC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1
InChIInChI=1S/C23H22O4/c1-23(2)12-11-17-19(22(24)25)13-18-16(21(17)27-23)9-6-10-20(18)26-14-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)
InChIKeySNVVBVWONGWLRC-UHFFFAOYSA-N
XLogP5.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
The IUPAC name of 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid (CID 162656091) is 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid is CC1(C)CCc2c(C(=O)O)cc3c(OCc4ccccc4)cccc3c2O1.
What is the InChIKey of 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
The InChIKey is SNVVBVWONGWLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-23(2)12-11-17-19(22(24)25)13-18-16(21(17)27-23)9-6-10-20(18)26-14-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25).
What are the key properties of 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid is sourced from PubChem (CID 162656091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).