7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid

C24H24O5 — CID 162649445

IUPAC7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
SMILESCOc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4)c1
InChIInChI=1S/C24H24O5/c1-24(2)11-10-18-20(23(25)26)13-19-17(22(18)29-24)8-5-9-21(19)28-14-15-6-4-7-16(12-15)27-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,26)
InChIKeyHECUNNPHPGHSNY-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.23
Rot. Bonds5

About 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid

7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid (PubChem CID 162649445) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
PubChem CID162649445
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
SMILESCOc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4)c1
InChIInChI=1S/C24H24O5/c1-24(2)11-10-18-20(23(25)26)13-19-17(22(18)29-24)8-5-9-21(19)28-14-15-6-4-7-16(12-15)27-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,26)
InChIKeyHECUNNPHPGHSNY-UHFFFAOYSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
The IUPAC name of 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid (CID 162649445) is 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid.
What is the SMILES notation for 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
The canonical SMILES for 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid is COc1cccc(COc2cccc3c4c(c(C(=O)O)cc23)CCC(C)(C)O4)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
The InChIKey is HECUNNPHPGHSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5/c1-24(2)11-10-18-20(23(25)26)13-19-17(22(18)29-24)8-5-9-21(19)28-14-15-6-4-7-16(12-15)27-3/h4-9,12-13H,10-11,14H2,1-3H3,(H,25,26).
What are the key properties of 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid?
7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methoxy]-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylic acid is sourced from PubChem (CID 162649445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).