2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

C19H17ClN2O5 — CID 135789389

IUPAC2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1ccc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1O
InChIInChI=1S/C19H17ClN2O5/c1-25-15-5-4-10(7-14(15)23)6-12(20)18-21-13-9-17(27-3)16(26-2)8-11(13)19(24)22-18/h4-9,23H,1-3H3,(H,21,22,24)/b12-6-
InChIKeyKVBTXTUFEBBTCR-SDQBBNPISA-N
MW388.81 g/mol
LogP3.39
Rot. Bonds5

About 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135789389) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135789389
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1ccc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1O
InChIInChI=1S/C19H17ClN2O5/c1-25-15-5-4-10(7-14(15)23)6-12(20)18-21-13-9-17(27-3)16(26-2)8-11(13)19(24)22-18/h4-9,23H,1-3H3,(H,21,22,24)/b12-6-
InChIKeyKVBTXTUFEBBTCR-SDQBBNPISA-N
XLogP3.39
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135789389) is 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1ccc(/C=C(\Cl)c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1O.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is KVBTXTUFEBBTCR-SDQBBNPISA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-25-15-5-4-10(7-14(15)23)6-12(20)18-21-13-9-17(27-3)16(26-2)8-11(13)19(24)22-18/h4-9,23H,1-3H3,(H,21,22,24)/b12-6-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 388.81 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135789389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).