(1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline

C29H27ClNO3P — CID 166514673

IUPAC(1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)[C@H]1c2ccccc2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClNO3P/c30-26-15-17-27(18-16-26)31-20-19-25-13-7-8-14-28(25)29(31)35(32,33-21-23-9-3-1-4-10-23)34-22-24-11-5-2-6-12-24/h1-18,29H,19-22H2/t29-/m0/s1
InChIKeyVLOTUHXGNHSNRG-LJAQVGFWSA-N
MW503.97 g/mol
LogP8.03
Rot. Bonds8

About (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline

(1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 166514673) has the molecular formula C29H27ClNO3P and a molecular weight of 503.97 g/mol. Its IUPAC name is (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID166514673
Molecular FormulaC29H27ClNO3P
Molecular Weight503.97 g/mol
Exact Mass503.14
IUPAC Name(1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)[C@H]1c2ccccc2CCN1c1ccc(Cl)cc1
InChIInChI=1S/C29H27ClNO3P/c30-26-15-17-27(18-16-26)31-20-19-25-13-7-8-14-28(25)29(31)35(32,33-21-23-9-3-1-4-10-23)34-22-24-11-5-2-6-12-24/h1-18,29H,19-22H2/t29-/m0/s1
InChIKeyVLOTUHXGNHSNRG-LJAQVGFWSA-N
XLogP8.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.97
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline (CID 166514673) is (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline is O=P(OCc1ccccc1)(OCc1ccccc1)[C@H]1c2ccccc2CCN1c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VLOTUHXGNHSNRG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27ClNO3P/c30-26-15-17-27(18-16-26)31-20-19-25-13-7-8-14-28(25)29(31)35(32,33-21-23-9-3-1-4-10-23)34-22-24-11-5-2-6-12-24/h1-18,29H,19-22H2/t29-/m0/s1.
What are the key properties of (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline?
(1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 503.97 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-bis(phenylmethoxy)phosphoryl-2-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 166514673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).