(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate

C19H12ClNO6 — CID 126187834

IUPAC(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3cccc([N+](=O)[O-])c3)c2)o1
InChIInChI=1S/C19H12ClNO6/c20-17-6-4-13(18-7-5-15(10-22)27-18)9-16(17)19(23)26-11-12-2-1-3-14(8-12)21(24)25/h1-10H,11H2
InChIKeyDGDPHHCMATXVDQ-UHFFFAOYSA-N
MW385.76 g/mol
LogP4.68
Rot. Bonds6

About (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate

(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate (PubChem CID 126187834) has the molecular formula C19H12ClNO6 and a molecular weight of 385.76 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
PubChem CID126187834
Molecular FormulaC19H12ClNO6
Molecular Weight385.76 g/mol
Exact Mass385.04
IUPAC Name(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
SMILESO=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3cccc([N+](=O)[O-])c3)c2)o1
InChIInChI=1S/C19H12ClNO6/c20-17-6-4-13(18-7-5-15(10-22)27-18)9-16(17)19(23)26-11-12-2-1-3-14(8-12)21(24)25/h1-10H,11H2
InChIKeyDGDPHHCMATXVDQ-UHFFFAOYSA-N
XLogP4.68
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 1290493
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
ethyl 2-chloro-5-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 2951801
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126188698
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 126223818
(3-nitrophenyl)methyl 2-(2-chloro-6-nitrophenyl)sulfanylbenzoate
CID 126185506
(3-nitrophenyl)methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3886204
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 3283792
(3-nitrophenyl)methyl 2-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CID 99821157
benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 6264757

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The IUPAC name of (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate (CID 126187834) is (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate is O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3cccc([N+](=O)[O-])c3)c2)o1.
What is the InChIKey of (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
The InChIKey is DGDPHHCMATXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO6/c20-17-6-4-13(18-7-5-15(10-22)27-18)9-16(17)19(23)26-11-12-2-1-3-14(8-12)21(24)25/h1-10H,11H2.
What are the key properties of (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate?
(3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate has a molecular weight of 385.76 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 126187834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).