(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one

C16H12Cl2O — CID 1474501

IUPAC(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1
InChIKeyJGMBHJNMQVKDMW-NSHDSACASA-N
MW291.18 g/mol
LogP5.10
Rot. Bonds1

About (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one

(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 1474501) has the molecular formula C16H12Cl2O and a molecular weight of 291.18 g/mol. Its IUPAC name is (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID1474501
Molecular FormulaC16H12Cl2O
Molecular Weight291.18 g/mol
Exact Mass290.03
IUPAC Name(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1
InChIKeyJGMBHJNMQVKDMW-NSHDSACASA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.18
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one (CID 1474501) is (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one is O=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JGMBHJNMQVKDMW-NSHDSACASA-N. The full InChI is InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2/t11-/m0/s1.
What are the key properties of (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one?
(4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 291.18 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 1474501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).