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

C32H22ClNO6 — CID 18853234

IUPACethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C32H22ClNO6/c1-2-38-32(37)19-11-14-22(15-12-19)34-28(20-7-6-10-24(17-20)39-23-8-4-3-5-9-23)27-29(35)25-18-21(33)13-16-26(25)40-30(27)31(34)36/h3-18,28H,2H2,1H3
InChIKeyBXEQARUDYJGULW-UHFFFAOYSA-N
MW551.98 g/mol
LogP7.17
Rot. Bonds6

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

ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853234) has the molecular formula C32H22ClNO6 and a molecular weight of 551.98 g/mol. Its IUPAC name is ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18853234
Molecular FormulaC32H22ClNO6
Molecular Weight551.98 g/mol
Exact Mass551.11
IUPAC Nameethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C32H22ClNO6/c1-2-38-32(37)19-11-14-22(15-12-19)34-28(20-7-6-10-24(17-20)39-23-8-4-3-5-9-23)27-29(35)25-18-21(33)13-16-26(25)40-30(27)31(34)36/h3-18,28H,2H2,1H3
InChIKeyBXEQARUDYJGULW-UHFFFAOYSA-N
XLogP7.17
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.98
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852557
2-(4-bromophenyl)-7-chloro-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853221
7-chloro-2-(3-chlorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853224
ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18858002
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853929
ethyl 4-[1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856683
ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853054
ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853840
ethyl 4-[7-methyl-3,9-dioxo-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857966
7-chloro-1-(3-ethoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853628
ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853234) is ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is BXEQARUDYJGULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClNO6/c1-2-38-32(37)19-11-14-22(15-12-19)34-28(20-7-6-10-24(17-20)39-23-8-4-3-5-9-23)27-29(35)25-18-21(33)13-16-26(25)40-30(27)31(34)36/h3-18,28H,2H2,1H3.
What are the key properties of ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 551.98 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-chloro-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).