(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate

C20H18O4-2 — CID 7358912

IUPAC(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate
SMILESCC1(C)C[C@@](C)(c2ccc(C(=O)[O-])cc2)c2cc(C(=O)[O-])ccc21
InChIInChI=1S/C20H20O4/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)/p-2/t20-/m0/s1
InChIKeyCDZMWAHBQLPCHD-FQEVSTJZSA-L
MW322.36 g/mol
LogP1.40
Rot. Bonds3

About (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate

(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate (PubChem CID 7358912) has the molecular formula C20H18O4-2 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate.

Molecular Properties

Compound Name(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate
PubChem CID7358912
Molecular FormulaC20H18O4-2
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate
SMILESCC1(C)C[C@@](C)(c2ccc(C(=O)[O-])cc2)c2cc(C(=O)[O-])ccc21
InChIInChI=1S/C20H20O4/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)/p-2/t20-/m0/s1
InChIKeyCDZMWAHBQLPCHD-FQEVSTJZSA-L
XLogP1.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate?
The IUPAC name of (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate (CID 7358912) is (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate.
What is the SMILES notation for (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate?
The canonical SMILES for (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate is CC1(C)C[C@@](C)(c2ccc(C(=O)[O-])cc2)c2cc(C(=O)[O-])ccc21.
What is the InChIKey of (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate?
The InChIKey is CDZMWAHBQLPCHD-FQEVSTJZSA-L. The full InChI is InChI=1S/C20H20O4/c1-19(2)11-20(3,14-7-4-12(5-8-14)17(21)22)16-10-13(18(23)24)6-9-15(16)19/h4-10H,11H2,1-3H3,(H,21,22)(H,23,24)/p-2/t20-/m0/s1.
What are the key properties of (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate?
(3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-carboxylatophenyl)-1,1,3-trimethyl-2H-indene-5-carboxylate is sourced from PubChem (CID 7358912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).