methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C25H30FNO6 — CID 78254498

IUPACmethyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(OC4CCC(F)CC4C3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C25H30FNO6/c1-14(2)32-12-4-11-27-21(15-5-7-16(8-6-15)25(30)31-3)20-22(28)18-13-17(26)9-10-19(18)33-23(20)24(27)29/h5-8,14,17-19,21H,4,9-13H2,1-3H3
InChIKeyOOVLXQQCDPXZNU-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.53
Rot. Bonds7

About methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 78254498) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID78254498
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Namemethyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2C3=C(OC4CCC(F)CC4C3=O)C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C25H30FNO6/c1-14(2)32-12-4-11-27-21(15-5-7-16(8-6-15)25(30)31-3)20-22(28)18-13-17(26)9-10-19(18)33-23(20)24(27)29/h5-8,14,17-19,21H,4,9-13H2,1-3H3
InChIKeyOOVLXQQCDPXZNU-UHFFFAOYSA-N
XLogP3.53
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-(7-fluoro-3,9-dioxo-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 74744788
7-bromo-1-(2-fluorophenyl)-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255949
methyl 4-[2-(2-morpholin-4-ylethyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 78256669
7-fluoro-1-(3-hydroxyphenyl)-2-(2-methoxyethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78247500
1-(4-chlorophenyl)-7-fluoro-2-[2-(4-methoxyphenyl)ethyl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255140
2-[2-(diethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78383737
1-(4-fluorophenyl)-2-(2-methoxyethyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74715953
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78224278
7-fluoro-2-(2-methoxyethyl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261575
7-fluoro-2-(furan-2-ylmethyl)-1-phenyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78330891
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
7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78264665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 78254498) is methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2C3=C(OC4CCC(F)CC4C3=O)C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is OOVLXQQCDPXZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-14(2)32-12-4-11-27-21(15-5-7-16(8-6-15)25(30)31-3)20-22(28)18-13-17(26)9-10-19(18)33-23(20)24(27)29/h5-8,14,17-19,21H,4,9-13H2,1-3H3.
What are the key properties of methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 459.51 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-fluoro-3,9-dioxo-2-(3-propan-2-yloxypropyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 78254498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).