[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate

C29H31FN2O8 — CID 71171131

IUPAC[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate
SMILESCCCOC1C(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3ccc(O)cc3)cc2)=C(F)C(OC)=CC1O
InChIInChI=1S/C29H31FN2O8/c1-3-12-39-27-21(34)13-22(38-2)25(30)24(27)26(35)16-4-6-18(7-5-16)29(37)40-23-15-31-14-20(23)32-28(36)17-8-10-19(33)11-9-17/h4-11,13,20-21,23,27,31,33-34H,3,12,14-15H2,1-2H3,(H,32,36)
InChIKeyDHMCYVMXORWIER-UHFFFAOYSA-N
MW554.57 g/mol
LogP2.43
Rot. Bonds10

About [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate

[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate (PubChem CID 71171131) has the molecular formula C29H31FN2O8 and a molecular weight of 554.57 g/mol. Its IUPAC name is [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate.

Molecular Properties

Compound Name[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate
PubChem CID71171131
Molecular FormulaC29H31FN2O8
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate
SMILESCCCOC1C(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3ccc(O)cc3)cc2)=C(F)C(OC)=CC1O
InChIInChI=1S/C29H31FN2O8/c1-3-12-39-27-21(34)13-22(38-2)25(30)24(27)26(35)16-4-6-18(7-5-16)29(37)40-23-15-31-14-20(23)32-28(36)17-8-10-19(33)11-9-17/h4-11,13,20-21,23,27,31,33-34H,3,12,14-15H2,1-2H3,(H,32,36)
InChIKeyDHMCYVMXORWIER-UHFFFAOYSA-N
XLogP2.43
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate?
The IUPAC name of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate (CID 71171131) is [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate.
What is the SMILES notation for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate?
The canonical SMILES for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate is CCCOC1C(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3ccc(O)cc3)cc2)=C(F)C(OC)=CC1O.
What is the InChIKey of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate?
The InChIKey is DHMCYVMXORWIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O8/c1-3-12-39-27-21(34)13-22(38-2)25(30)24(27)26(35)16-4-6-18(7-5-16)29(37)40-23-15-31-14-20(23)32-28(36)17-8-10-19(33)11-9-17/h4-11,13,20-21,23,27,31,33-34H,3,12,14-15H2,1-2H3,(H,32,36).
What are the key properties of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate?
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate has a molecular weight of 554.57 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate is sourced from PubChem (CID 71171131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).