4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C27H25ClO4 — CID 59450530

IUPAC4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC3C(C(=O)O)C43)c2C)c(Cl)c1
InChIInChI=1S/C27H25ClO4/c1-14-9-19(31-3)12-23(28)24(14)20-6-4-5-16(15(20)2)13-32-18-7-8-21-17(10-18)11-22-25(21)26(22)27(29)30/h4-10,12,22,25-26H,11,13H2,1-3H3,(H,29,30)
InChIKeyQDGKPHGRNSFEFO-UHFFFAOYSA-N
MW448.95 g/mol
LogP6.18
Rot. Bonds6

About 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 59450530) has the molecular formula C27H25ClO4 and a molecular weight of 448.95 g/mol. Its IUPAC name is 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID59450530
Molecular FormulaC27H25ClO4
Molecular Weight448.95 g/mol
Exact Mass448.14
IUPAC Name4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCOc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC3C(C(=O)O)C43)c2C)c(Cl)c1
InChIInChI=1S/C27H25ClO4/c1-14-9-19(31-3)12-23(28)24(14)20-6-4-5-16(15(20)2)13-32-18-7-8-21-17(10-18)11-22-25(21)26(22)27(29)30/h4-10,12,22,25-26H,11,13H2,1-3H3,(H,29,30)
InChIKeyQDGKPHGRNSFEFO-UHFFFAOYSA-N
XLogP6.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 59450530) is 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is COc1cc(C)c(-c2cccc(COc3ccc4c(c3)CC3C(C(=O)O)C43)c2C)c(Cl)c1.
What is the InChIKey of 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is QDGKPHGRNSFEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO4/c1-14-9-19(31-3)12-23(28)24(14)20-6-4-5-16(15(20)2)13-32-18-7-8-21-17(10-18)11-22-25(21)26(22)27(29)30/h4-10,12,22,25-26H,11,13H2,1-3H3,(H,29,30).
What are the key properties of 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 448.95 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 59450530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).