methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate

C22H18ClNO5 — CID 19134572

IUPACmethyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H18ClNO5/c1-4-24-18(12-5-7-13(8-6-12)22(27)28-3)17-19(25)14-10-15(23)11(2)9-16(14)29-20(17)21(24)26/h5-10,18H,4H2,1-3H3
InChIKeyQIIUGOXFHNCQSF-UHFFFAOYSA-N
MW411.84 g/mol
LogP4.11
Rot. Bonds3

About methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate

methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (PubChem CID 19134572) has the molecular formula C22H18ClNO5 and a molecular weight of 411.84 g/mol. Its IUPAC name is methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
PubChem CID19134572
Molecular FormulaC22H18ClNO5
Molecular Weight411.84 g/mol
Exact Mass411.09
IUPAC Namemethyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H18ClNO5/c1-4-24-18(12-5-7-13(8-6-12)22(27)28-3)17-19(25)14-10-15(23)11(2)9-16(14)29-20(17)21(24)26/h5-10,18H,4H2,1-3H3
InChIKeyQIIUGOXFHNCQSF-UHFFFAOYSA-N
XLogP4.11
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate with MolForge

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Related Compounds

methyl 4-(7-chloro-6-methyl-3,9-dioxo-2-propyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134584
methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417732
methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18810906
methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2036405
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
7-chloro-2-(2-methoxyethyl)-1-(4-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882178
7-chloro-1-(4-ethylphenyl)-6-methyl-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882412
7-chloro-1-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882688
7-chloro-6-methyl-1-(4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882265
7-chloro-1-(3,4-dimethoxyphenyl)-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882259
1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882126
7-chloro-2-(2-methoxyethyl)-6-methyl-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19134602

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The IUPAC name of methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (CID 19134572) is methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The InChIKey is QIIUGOXFHNCQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5/c1-4-24-18(12-5-7-13(8-6-12)22(27)28-3)17-19(25)14-10-15(23)11(2)9-16(14)29-20(17)21(24)26/h5-10,18H,4H2,1-3H3.
What are the key properties of methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate has a molecular weight of 411.84 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is sourced from PubChem (CID 19134572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).