propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate

C20H16ClNO5 — CID 135970798

IUPACpropyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2c(O)c3cccc(Cl)c3oc2=O)cc1
InChIInChI=1S/C20H16ClNO5/c1-2-10-26-19(24)12-6-8-13(9-7-12)22-11-15-17(23)14-4-3-5-16(21)18(14)27-20(15)25/h3-9,11,23H,2,10H2,1H3/b22-11+
InChIKeyBZNSECYCXQXAOV-SSDVNMTOSA-N
MW385.80 g/mol
LogP4.47
Rot. Bonds5

About propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate

propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate (PubChem CID 135970798) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
PubChem CID135970798
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Namepropyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2c(O)c3cccc(Cl)c3oc2=O)cc1
InChIInChI=1S/C20H16ClNO5/c1-2-10-26-19(24)12-6-8-13(9-7-12)22-11-15-17(23)14-4-3-5-16(21)18(14)27-20(15)25/h3-9,11,23H,2,10H2,1H3/b22-11+
InChIKeyBZNSECYCXQXAOV-SSDVNMTOSA-N
XLogP4.47
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate
CID 4506434
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
4-hydroxy-3-(naphthalen-1-yliminomethyl)benzo[h]chromen-2-one
CID 135437637
octyl 4-(benzylideneamino)benzoate
CID 21231557
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
ethyl 4-[(2,4-dichloro-6-methoxyphenyl)methylideneamino]benzoate
CID 4863389
butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
CID 3879666
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
propyl 4-hydroxybenzoate
CID 66683808

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The IUPAC name of propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate (CID 135970798) is propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate.
What is the SMILES notation for propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The canonical SMILES for propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate is CCCOC(=O)c1ccc(/N=C/c2c(O)c3cccc(Cl)c3oc2=O)cc1.
What is the InChIKey of propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The InChIKey is BZNSECYCXQXAOV-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-2-10-26-19(24)12-6-8-13(9-7-12)22-11-15-17(23)14-4-3-5-16(21)18(14)27-20(15)25/h3-9,11,23H,2,10H2,1H3/b22-11+.
What are the key properties of propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate has a molecular weight of 385.80 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 135970798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).