(1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene

C16H13Cl3O — CID 131864192

IUPAC(1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene
SMILESCOc1ccc2c(c1)[C@@H](Cl)C[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl3O/c1-20-10-3-4-11-12(8-15(18)13(11)7-10)9-2-5-14(17)16(19)6-9/h2-7,12,15H,8H2,1H3/t12-,15-/m0/s1
InChIKeyWUTRFNUVYHBGAJ-WFASDCNBSA-N
MW327.64 g/mol
LogP5.82
Rot. Bonds2

About (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene

(1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene (PubChem CID 131864192) has the molecular formula C16H13Cl3O and a molecular weight of 327.64 g/mol. Its IUPAC name is (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name(1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene
PubChem CID131864192
Molecular FormulaC16H13Cl3O
Molecular Weight327.64 g/mol
Exact Mass326.00
IUPAC Name(1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene
SMILESCOc1ccc2c(c1)[C@@H](Cl)C[C@H]2c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl3O/c1-20-10-3-4-11-12(8-15(18)13(11)7-10)9-2-5-14(17)16(19)6-9/h2-7,12,15H,8H2,1H3/t12-,15-/m0/s1
InChIKeyWUTRFNUVYHBGAJ-WFASDCNBSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.64
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene?
The IUPAC name of (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene (CID 131864192) is (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene.
What is the SMILES notation for (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene?
The canonical SMILES for (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene is COc1ccc2c(c1)[C@@H](Cl)C[C@H]2c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene?
The InChIKey is WUTRFNUVYHBGAJ-WFASDCNBSA-N. The full InChI is InChI=1S/C16H13Cl3O/c1-20-10-3-4-11-12(8-15(18)13(11)7-10)9-2-5-14(17)16(19)6-9/h2-7,12,15H,8H2,1H3/t12-,15-/m0/s1.
What are the key properties of (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene?
(1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene has a molecular weight of 327.64 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-methoxy-2,3-dihydro-1H-indene is sourced from PubChem (CID 131864192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).