(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate

C20H13ClN2O5 — CID 8785162

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3n[nH]c(=O)c4ccccc34)c2cc1Cl
InChIInChI=1S/C20H13ClN2O5/c1-10-6-16-14(8-15(10)21)11(7-17(24)28-16)9-27-20(26)18-12-4-2-3-5-13(12)19(25)23-22-18/h2-8H,9H2,1H3,(H,23,25)
InChIKeyMQPUNEFPSFUYOG-UHFFFAOYSA-N
MW396.79 g/mol
LogP3.35
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785162) has the molecular formula C20H13ClN2O5 and a molecular weight of 396.79 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785162
Molecular FormulaC20H13ClN2O5
Molecular Weight396.79 g/mol
Exact Mass396.05
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3n[nH]c(=O)c4ccccc34)c2cc1Cl
InChIInChI=1S/C20H13ClN2O5/c1-10-6-16-14(8-15(10)21)11(7-17(24)28-16)9-27-20(26)18-12-4-2-3-5-13(12)19(25)23-22-18/h2-8H,9H2,1H3,(H,23,25)
InChIKeyMQPUNEFPSFUYOG-UHFFFAOYSA-N
XLogP3.35
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469234
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7195010
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate (CID 8785162) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3n[nH]c(=O)c4ccccc34)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is MQPUNEFPSFUYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O5/c1-10-6-16-14(8-15(10)21)11(7-17(24)28-16)9-27-20(26)18-12-4-2-3-5-13(12)19(25)23-22-18/h2-8H,9H2,1H3,(H,23,25).
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 396.79 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).