1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene

C28H21ClNO3P — CID 134996840

IUPAC1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene
SMILESO=[N+]([O-])C[C@@H](c1ccccc1Cl)P(=O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H21ClNO3P/c29-25-16-6-5-15-24(25)28(19-30(31)32)34(33,26-17-7-11-20-9-1-3-13-22(20)26)27-18-8-12-21-10-2-4-14-23(21)27/h1-18,28H,19H2/t28-/m0/s1
InChIKeyLHBPSICVAYTGGP-NDEPHWFRSA-N
MW485.91 g/mol
LogP6.98
Rot. Bonds6

About 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene

1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene (PubChem CID 134996840) has the molecular formula C28H21ClNO3P and a molecular weight of 485.91 g/mol. Its IUPAC name is 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene.

Molecular Properties

Compound Name1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene
PubChem CID134996840
Molecular FormulaC28H21ClNO3P
Molecular Weight485.91 g/mol
Exact Mass485.09
IUPAC Name1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene
SMILESO=[N+]([O-])C[C@@H](c1ccccc1Cl)P(=O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C28H21ClNO3P/c29-25-16-6-5-15-24(25)28(19-30(31)32)34(33,26-17-7-11-20-9-1-3-13-22(20)26)27-18-8-12-21-10-2-4-14-23(21)27/h1-18,28H,19H2/t28-/m0/s1
InChIKeyLHBPSICVAYTGGP-NDEPHWFRSA-N
XLogP6.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
lithium dinaphthalen-1-ylphosphinate
CID 141248266
(S)-(2-chlorophenyl)-naphthalen-1-ylmethanol
CID 92533915
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
CID 23724975

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene?
The IUPAC name of 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene (CID 134996840) is 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene.
What is the SMILES notation for 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene?
The canonical SMILES for 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene is O=[N+]([O-])C[C@@H](c1ccccc1Cl)P(=O)(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene?
The InChIKey is LHBPSICVAYTGGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21ClNO3P/c29-25-16-6-5-15-24(25)28(19-30(31)32)34(33,26-17-7-11-20-9-1-3-13-22(20)26)27-18-8-12-21-10-2-4-14-23(21)27/h1-18,28H,19H2/t28-/m0/s1.
What are the key properties of 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene?
1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene has a molecular weight of 485.91 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene is sourced from PubChem (CID 134996840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).