[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate

C28H27FN2O7 — CID 139664741

IUPAC[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3cc(C)c(O)c(C)c3)cc2)c1F
InChIInChI=1S/C28H27FN2O7/c1-14-10-18(11-15(2)25(14)33)27(35)31-19-12-30-13-22(19)38-28(36)17-6-4-16(5-7-17)26(34)23-20(32)8-9-21(37-3)24(23)29/h4-11,19,22,30,32-33H,12-13H2,1-3H3,(H,31,35)
InChIKeyCTIQJCGLESTKNX-UHFFFAOYSA-N
MW522.53 g/mol
LogP3.02
Rot. Bonds7

About [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate

[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate (PubChem CID 139664741) has the molecular formula C28H27FN2O7 and a molecular weight of 522.53 g/mol. Its IUPAC name is [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate.

Molecular Properties

Compound Name[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
PubChem CID139664741
Molecular FormulaC28H27FN2O7
Molecular Weight522.53 g/mol
Exact Mass522.18
IUPAC Name[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3cc(C)c(O)c(C)c3)cc2)c1F
InChIInChI=1S/C28H27FN2O7/c1-14-10-18(11-15(2)25(14)33)27(35)31-19-12-30-13-22(19)38-28(36)17-6-4-16(5-7-17)26(34)23-20(32)8-9-21(37-3)24(23)29/h4-11,19,22,30,32-33H,12-13H2,1-3H3,(H,31,35)
InChIKeyCTIQJCGLESTKNX-UHFFFAOYSA-N
XLogP3.02
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(pyridine-4-carbonylamino)pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
CID 54563041
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 24860573
N-[(3S,4R)-4-[2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]-2-oxoethyl]pyrrolidin-3-yl]-4-hydroxybenzamide
CID 157151961
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-3H-indazole-6-carboxamide
CID 157206764
N-[(3R,4R)-4-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]pyrrolidin-3-yl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 142582856
[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-(3-ethyl-2-fluoro-6-hydroxybenzoyl)benzoate;hydrochloride
CID 139664748
N-[(2R,3R)-1-amino-3-[[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoyl]amino]hexan-2-yl]-4-hydroxy-3,5-dimethylbenzamide
CID 155664960
4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzamide
CID 141427147
[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-5-hydroxy-3-methoxy-6-propoxycyclohexa-1,3-diene-1-carbonyl)benzoate
CID 71171131
4-methoxy-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-nitrobenzamide
CID 43594209
4-chloro-N-[(4S)-4-methoxypyrrolidin-3-yl]-3-methylbenzamide
CID 113304909
2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 171932615

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The IUPAC name of [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate (CID 139664741) is [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate.
What is the SMILES notation for [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The canonical SMILES for [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate is COc1ccc(O)c(C(=O)c2ccc(C(=O)OC3CNCC3NC(=O)c3cc(C)c(O)c(C)c3)cc2)c1F.
What is the InChIKey of [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The InChIKey is CTIQJCGLESTKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O7/c1-14-10-18(11-15(2)25(14)33)27(35)31-19-12-30-13-22(19)38-28(36)17-6-4-16(5-7-17)26(34)23-20(32)8-9-21(37-3)24(23)29/h4-11,19,22,30,32-33H,12-13H2,1-3H3,(H,31,35).
What are the key properties of [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
[4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate has a molecular weight of 522.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-3,5-dimethylbenzoyl)amino]pyrrolidin-3-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate is sourced from PubChem (CID 139664741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).