4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate

C19H13ClN3O4- — CID 172958492

IUPAC4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESO=C(N/N=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Nc1ccccc1
InChIInChI=1S/C19H14ClN3O4/c20-16-8-6-12(18(24)25)10-15(16)17-9-7-14(27-17)11-21-23-19(26)22-13-4-2-1-3-5-13/h1-11H,(H,24,25)(H2,22,23,26)/p-1/b21-11+
InChIKeyYVENNRKVELTSGJ-SRZZPIQSSA-M
MW382.78 g/mol
LogP3.12
Rot. Bonds5

About 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate

4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 172958492) has the molecular formula C19H13ClN3O4- and a molecular weight of 382.78 g/mol. Its IUPAC name is 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID172958492
Molecular FormulaC19H13ClN3O4-
Molecular Weight382.78 g/mol
Exact Mass382.06
IUPAC Name4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESO=C(N/N=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Nc1ccccc1
InChIInChI=1S/C19H14ClN3O4/c20-16-8-6-12(18(24)25)10-15(16)17-9-7-14(27-17)11-21-23-19(26)22-13-4-2-1-3-5-13/h1-11H,(H,24,25)(H2,22,23,26)/p-1/b21-11+
InChIKeyYVENNRKVELTSGJ-SRZZPIQSSA-M
XLogP3.12
TPSA106.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylurea
CID 1379769
1-[[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-3-phenylurea
CID 958480
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
methyl 2-[5-[(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 4271764
4-chloro-3-[5-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 1101255
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 4078122
2-anilino-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5443599
4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3439863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate (CID 172958492) is 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate is O=C(N/N=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Nc1ccccc1.
What is the InChIKey of 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is YVENNRKVELTSGJ-SRZZPIQSSA-M. The full InChI is InChI=1S/C19H14ClN3O4/c20-16-8-6-12(18(24)25)10-15(16)17-9-7-14(27-17)11-21-23-19(26)22-13-4-2-1-3-5-13/h1-11H,(H,24,25)(H2,22,23,26)/p-1/b21-11+.
What are the key properties of 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate?
4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 382.78 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 172958492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).