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

C35H29NO7 — CID 18857805

IUPACethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C35H29NO7/c1-4-41-35(39)23-11-14-25(15-12-23)36-31(30-32(37)26-18-21(2)10-16-27(26)43-33(30)34(36)38)24-13-17-28(29(19-24)40-3)42-20-22-8-6-5-7-9-22/h5-19,31H,4,20H2,1-3H3
InChIKeyFNMRDGKZLSTBIJ-UHFFFAOYSA-N
MW575.62 g/mol
LogP6.62
Rot. Bonds8

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

ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18857805) has the molecular formula C35H29NO7 and a molecular weight of 575.62 g/mol. Its IUPAC name is ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18857805
Molecular FormulaC35H29NO7
Molecular Weight575.62 g/mol
Exact Mass575.19
IUPAC Nameethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C35H29NO7/c1-4-41-35(39)23-11-14-25(15-12-23)36-31(30-32(37)26-18-21(2)10-16-27(26)43-33(30)34(36)38)24-13-17-28(29(19-24)40-3)42-20-22-8-6-5-7-9-22/h5-19,31H,4,20H2,1-3H3
InChIKeyFNMRDGKZLSTBIJ-UHFFFAOYSA-N
XLogP6.62
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methoxyphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857791
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707477
2-(4-acetylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856807
2-(3-bromophenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857802
1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819288
1-(3-ethoxy-4-phenylmethoxyphenyl)-7-methyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858127
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
ethyl 4-[1-(3-ethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18858002
butyl 4-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857599
ethyl 4-[1-(4-hexoxy-3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18857272
2-(4-acetylphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18857805) is ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is FNMRDGKZLSTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29NO7/c1-4-41-35(39)23-11-14-25(15-12-23)36-31(30-32(37)26-18-21(2)10-16-27(26)43-33(30)34(36)38)24-13-17-28(29(19-24)40-3)42-20-22-8-6-5-7-9-22/h5-19,31H,4,20H2,1-3H3.
What are the key properties of ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 575.62 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18857805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).