(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone

C18H18ClNO4 — CID 134105179

IUPAC(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-2-3-4-11-24-15-8-5-13(6-9-15)18(21)16-10-7-14(20(22)23)12-17(16)19/h5-10,12H,2-4,11H2,1H3
InChIKeyADEPKQYCKCSKJZ-UHFFFAOYSA-N
MW347.80 g/mol
LogP5.05
Rot. Bonds8

About (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone

(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone (PubChem CID 134105179) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
PubChem CID134105179
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-2-3-4-11-24-15-8-5-13(6-9-15)18(21)16-10-7-14(20(22)23)12-17(16)19/h5-10,12H,2-4,11H2,1H3
InChIKeyADEPKQYCKCSKJZ-UHFFFAOYSA-N
XLogP5.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.80
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195
1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
CID 19211081

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone (CID 134105179) is (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone?
The InChIKey is ADEPKQYCKCSKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-2-3-4-11-24-15-8-5-13(6-9-15)18(21)16-10-7-14(20(22)23)12-17(16)19/h5-10,12H,2-4,11H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone?
(2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone has a molecular weight of 347.80 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 134105179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).