(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C26H23ClN2O5 — CID 6061968

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc2c(COC(=O)/C=C/c3c(C)nn(Cc4ccccc4Cl)c3C)cc(=O)oc2c1
InChIInChI=1S/C26H23ClN2O5/c1-16-21(17(2)29(28-16)14-18-6-4-5-7-23(18)27)10-11-25(30)33-15-19-12-26(31)34-24-13-20(32-3)8-9-22(19)24/h4-13H,14-15H2,1-3H3/b11-10+
InChIKeyNEHGLVSDPTYQAR-ZHACJKMWSA-N
MW478.93 g/mol
LogP5.07
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 6061968) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID6061968
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccc2c(COC(=O)/C=C/c3c(C)nn(Cc4ccccc4Cl)c3C)cc(=O)oc2c1
InChIInChI=1S/C26H23ClN2O5/c1-16-21(17(2)29(28-16)14-18-6-4-5-7-23(18)27)10-11-25(30)33-15-19-12-26(31)34-24-13-20(32-3)8-9-22(19)24/h4-13H,14-15H2,1-3H3/b11-10+
InChIKeyNEHGLVSDPTYQAR-ZHACJKMWSA-N
XLogP5.07
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5033244
2-(4-methoxyphenyl)ethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 7898275
(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6212008
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 4260891
2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 71953387
[2-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600958
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-methyl-2-oxochromen-4-yl)methyl 3-(2-chlorophenyl)prop-2-enoate
CID 3890557
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42973835
(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 42976925
(2,6-dichlorophenyl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3922739

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 6061968) is (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is COc1ccc2c(COC(=O)/C=C/c3c(C)nn(Cc4ccccc4Cl)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is NEHGLVSDPTYQAR-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-16-21(17(2)29(28-16)14-18-6-4-5-7-23(18)27)10-11-25(30)33-15-19-12-26(31)34-24-13-20(32-3)8-9-22(19)24/h4-13H,14-15H2,1-3H3/b11-10+.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 478.93 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6061968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).