2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

C27H21NO4 — CID 56592577

IUPAC2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C27H21NO4/c29-26(20-11-3-1-4-12-20)25(27(30)21-13-5-2-6-14-21)24(18-28(31)32)23-17-9-15-19-10-7-8-16-22(19)23/h1-17,24-25H,18H2/t24-/m1/s1
InChIKeyYXPDDZZSYOWANK-XMMPIXPASA-N
MW423.47 g/mol
LogP5.58
Rot. Bonds8

About 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione

2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (PubChem CID 56592577) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
PubChem CID56592577
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C27H21NO4/c29-26(20-11-3-1-4-12-20)25(27(30)21-13-5-2-6-14-21)24(18-28(31)32)23-17-9-15-19-10-7-8-16-22(19)23/h1-17,24-25H,18H2/t24-/m1/s1
InChIKeyYXPDDZZSYOWANK-XMMPIXPASA-N
XLogP5.58
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 122399199
(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
CID 54770120
2-[(1S)-1-(2-ethynylphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592666
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-1,3-diphenylpropane-1,3-dione
CID 154708487
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
3-[2-nitro-1-(2-phenylmethoxyphenyl)ethyl]pentane-2,4-dione
CID 76575291
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione (CID 56592577) is 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)[C@H](C[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is YXPDDZZSYOWANK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H21NO4/c29-26(20-11-3-1-4-12-20)25(27(30)21-13-5-2-6-14-21)24(18-28(31)32)23-17-9-15-19-10-7-8-16-22(19)23/h1-17,24-25H,18H2/t24-/m1/s1.
What are the key properties of 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione?
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 423.47 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 56592577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).