(7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate

C22H19ClN4O4 — CID 55441220

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
SMILESCCC(C(=O)OCc1cc(=O)oc2cc(C)ccc12)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H19ClN4O4/c1-3-18(27-25-21(24-26-27)14-5-7-16(23)8-6-14)22(29)30-12-15-11-20(28)31-19-10-13(2)4-9-17(15)19/h4-11,18H,3,12H2,1-2H3
InChIKeyMOURCCLUHAPBCW-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.10
Rot. Bonds6

About (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate

(7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate (PubChem CID 55441220) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
PubChem CID55441220
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate
SMILESCCC(C(=O)OCc1cc(=O)oc2cc(C)ccc12)n1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H19ClN4O4/c1-3-18(27-25-21(24-26-27)14-5-7-16(23)8-6-14)22(29)30-12-15-11-20(28)31-19-10-13(2)4-9-17(15)19/h4-11,18H,3,12H2,1-2H3
InChIKeyMOURCCLUHAPBCW-UHFFFAOYSA-N
XLogP4.10
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,5-dimethylphenyl)butanamide
CID 55433773
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3288481
(7-methyl-2-oxochromen-4-yl)methyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628583
(7-methyl-2-oxochromen-4-yl)methyl 1-oxidopyridin-1-ium-4-carboxylate
CID 7833913
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3491002
(7-methyl-2-oxochromen-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7714918
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563990
(7-methyl-2-oxochromen-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2548027

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate (CID 55441220) is (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate is CCC(C(=O)OCc1cc(=O)oc2cc(C)ccc12)n1nnc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
The InChIKey is MOURCCLUHAPBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-3-18(27-25-21(24-26-27)14-5-7-16(23)8-6-14)22(29)30-12-15-11-20(28)31-19-10-13(2)4-9-17(15)19/h4-11,18H,3,12H2,1-2H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate has a molecular weight of 438.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-[5-(4-chlorophenyl)tetrazol-2-yl]butanoate is sourced from PubChem (CID 55441220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).