N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide

C17H13ClN2O4 — CID 126456997

IUPACN-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide
SMILESO=C(N/N=C/C=C/c1ccc2c(c1)OCO2)c1cc(Cl)ccc1O
InChIInChI=1S/C17H13ClN2O4/c18-12-4-5-14(21)13(9-12)17(22)20-19-7-1-2-11-3-6-15-16(8-11)24-10-23-15/h1-9,21H,10H2,(H,20,22)/b2-1+,19-7+
InChIKeyLHNDZIULPNOFQY-HVCOGCEVSA-N
MW344.75 g/mol
LogP3.20
Rot. Bonds4

About N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide

N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide (PubChem CID 126456997) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide
PubChem CID126456997
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC NameN-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide
SMILESO=C(N/N=C/C=C/c1ccc2c(c1)OCO2)c1cc(Cl)ccc1O
InChIInChI=1S/C17H13ClN2O4/c18-12-4-5-14(21)13(9-12)17(22)20-19-7-1-2-11-3-6-15-16(8-11)24-10-23-15/h1-9,21H,10H2,(H,20,22)/b2-1+,19-7+
InChIKeyLHNDZIULPNOFQY-HVCOGCEVSA-N
XLogP3.20
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.20
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

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-bromo-2-hydroxybenzamide
CID 6062036
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxybenzamide
CID 5357673
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 24792357
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 5127333
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide
CID 53302716
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-bromobenzamide
CID 3358206
3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide?
The IUPAC name of N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide (CID 126456997) is N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide is O=C(N/N=C/C=C/c1ccc2c(c1)OCO2)c1cc(Cl)ccc1O.
What is the InChIKey of N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide?
The InChIKey is LHNDZIULPNOFQY-HVCOGCEVSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c18-12-4-5-14(21)13(9-12)17(22)20-19-7-1-2-11-3-6-15-16(8-11)24-10-23-15/h1-9,21H,10H2,(H,20,22)/b2-1+,19-7+.
What are the key properties of N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide?
N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide has a molecular weight of 344.75 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide is sourced from PubChem (CID 126456997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).