(4-nitrophenyl) 3-iodo-4-methoxybenzoate

C14H10INO5 — CID 23010931

IUPAC(4-nitrophenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1I
InChIInChI=1S/C14H10INO5/c1-20-13-7-2-9(8-12(13)15)14(17)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3
InChIKeyAUJBIPUHFWOZMB-UHFFFAOYSA-N
MW399.14 g/mol
LogP3.43
Rot. Bonds4

About (4-nitrophenyl) 3-iodo-4-methoxybenzoate

(4-nitrophenyl) 3-iodo-4-methoxybenzoate (PubChem CID 23010931) has the molecular formula C14H10INO5 and a molecular weight of 399.14 g/mol. Its IUPAC name is (4-nitrophenyl) 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-iodo-4-methoxybenzoate
PubChem CID23010931
Molecular FormulaC14H10INO5
Molecular Weight399.14 g/mol
Exact Mass398.96
IUPAC Name(4-nitrophenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1I
InChIInChI=1S/C14H10INO5/c1-20-13-7-2-9(8-12(13)15)14(17)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3
InChIKeyAUJBIPUHFWOZMB-UHFFFAOYSA-N
XLogP3.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.14
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 3-iodo-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
CID 5153696
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
2,4-dimethoxy-3-[4-(4-nitrophenoxy)carbonylphenyl]benzoic acid
CID 175092673
1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-iodo-4-methoxybenzoate?
The IUPAC name of (4-nitrophenyl) 3-iodo-4-methoxybenzoate (CID 23010931) is (4-nitrophenyl) 3-iodo-4-methoxybenzoate.
What is the SMILES notation for (4-nitrophenyl) 3-iodo-4-methoxybenzoate?
The canonical SMILES for (4-nitrophenyl) 3-iodo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1I.
What is the InChIKey of (4-nitrophenyl) 3-iodo-4-methoxybenzoate?
The InChIKey is AUJBIPUHFWOZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INO5/c1-20-13-7-2-9(8-12(13)15)14(17)21-11-5-3-10(4-6-11)16(18)19/h2-8H,1H3.
What are the key properties of (4-nitrophenyl) 3-iodo-4-methoxybenzoate?
(4-nitrophenyl) 3-iodo-4-methoxybenzoate has a molecular weight of 399.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-iodo-4-methoxybenzoate is sourced from PubChem (CID 23010931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).