2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid

C22H21ClO2 — CID 54588894

IUPAC2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Cl)ccc2/C1=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C22H21ClO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
InChIKeyWAGDLOSEWPCXHE-GRSHGNNSSA-N
MW352.86 g/mol
LogP6.27
Rot. Bonds4

About 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid

2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid (PubChem CID 54588894) has the molecular formula C22H21ClO2 and a molecular weight of 352.86 g/mol. Its IUPAC name is 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
PubChem CID54588894
Molecular FormulaC22H21ClO2
Molecular Weight352.86 g/mol
Exact Mass352.12
IUPAC Name2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
SMILESCC1=C(CC(=O)O)c2cc(Cl)ccc2/C1=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C22H21ClO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
InChIKeyWAGDLOSEWPCXHE-GRSHGNNSSA-N
XLogP6.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.86
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The IUPAC name of 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid (CID 54588894) is 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The canonical SMILES for 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid is CC1=C(CC(=O)O)c2cc(Cl)ccc2/C1=C\c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
The InChIKey is WAGDLOSEWPCXHE-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H21ClO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-.
What are the key properties of 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid?
2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid has a molecular weight of 352.86 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-chloro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid is sourced from PubChem (CID 54588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).