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

C26H17Cl2NO6 — CID 18853530

IUPACmethyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C26H17Cl2NO6/c1-33-20-10-8-16(12-18(20)28)29-22(13-3-5-14(6-4-13)26(32)34-2)21-23(30)17-11-15(27)7-9-19(17)35-24(21)25(29)31/h3-12,22H,1-2H3
InChIKeyHBUARYKHTBSMEX-UHFFFAOYSA-N
MW510.33 g/mol
LogP5.64
Rot. Bonds4

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

methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18853530) has the molecular formula C26H17Cl2NO6 and a molecular weight of 510.33 g/mol. Its IUPAC name is methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID18853530
Molecular FormulaC26H17Cl2NO6
Molecular Weight510.33 g/mol
Exact Mass509.04
IUPAC Namemethyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C26H17Cl2NO6/c1-33-20-10-8-16(12-18(20)28)29-22(13-3-5-14(6-4-13)26(32)34-2)21-23(30)17-11-15(27)7-9-19(17)35-24(21)25(29)31/h3-12,22H,1-2H3
InChIKeyHBUARYKHTBSMEX-UHFFFAOYSA-N
XLogP5.64
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.33
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-chlorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856341
2-(3-chloro-4-methoxyphenyl)-1-(4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857479
methyl 4-[7-fluoro-2-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18855891
2-(3-chloro-4-methoxyphenyl)-1-(3,4-dichlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857443
7-bromo-2-(3-chloro-4-methoxyphenyl)-1-(3,4-dichlorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854436
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
ethyl 4-[7-chloro-1-(3-methoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853894
methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2012640
ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853929
methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2954744
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18854886
7-chloro-2-(3-chloro-4-methylphenyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854291

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18853530) is methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is HBUARYKHTBSMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2NO6/c1-33-20-10-8-16(12-18(20)28)29-22(13-3-5-14(6-4-13)26(32)34-2)21-23(30)17-11-15(27)7-9-19(17)35-24(21)25(29)31/h3-12,22H,1-2H3.
What are the key properties of methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 510.33 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18853530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).