methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C27H29NO6 — CID 2036405

IUPACmethyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C27H29NO6/c1-15(2)33-12-6-11-28-23(18-7-9-19(10-8-18)27(31)32-5)22-24(29)20-13-16(3)17(4)14-21(20)34-25(22)26(28)30/h7-10,13-15,23H,6,11-12H2,1-5H3/t23-/m0/s1
InChIKeyVRBQDIYLPCHZFF-QHCPKHFHSA-N
MW463.53 g/mol
LogP4.56
Rot. Bonds7

About methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 2036405) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID2036405
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Namemethyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C27H29NO6/c1-15(2)33-12-6-11-28-23(18-7-9-19(10-8-18)27(31)32-5)22-24(29)20-13-16(3)17(4)14-21(20)34-25(22)26(28)30/h7-10,13-15,23H,6,11-12H2,1-5H3/t23-/m0/s1
InChIKeyVRBQDIYLPCHZFF-QHCPKHFHSA-N
XLogP4.56
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hexoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820520
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820505
methyl 4-(7-chloro-6-methyl-3,9-dioxo-2-propyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134584
methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18810906
1-(4-ethylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820088
methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134572
7-chloro-1-(4-methylphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820222
(1R)-1-(4-bromophenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019658
7-methyl-2-(3-propan-2-yloxypropyl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3422074
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882841
1-(4-tert-butylphenyl)-7-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5006500
2-[4-[7-methyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 3730048

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is VRBQDIYLPCHZFF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29NO6/c1-15(2)33-12-6-11-28-23(18-7-9-19(10-8-18)27(31)32-5)22-24(29)20-13-16(3)17(4)14-21(20)34-25(22)26(28)30/h7-10,13-15,23H,6,11-12H2,1-5H3/t23-/m0/s1.
What are the key properties of methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 463.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2036405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).