methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate

C31H33FN2O5 — CID 140599789

IUPACmethyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C[C@H](CC)C(=O)OC)C4)cc2F)cc1
InChIInChI=1S/C31H33FN2O5/c1-4-6-15-39-25-12-9-21(10-13-25)29(35)33-28-14-11-23(17-27(28)32)22-7-8-24-19-34(30(36)26(24)16-22)18-20(5-2)31(37)38-3/h7-14,16-17,20H,4-6,15,18-19H2,1-3H3,(H,33,35)/t20-/m0/s1
InChIKeyLOQKXHVOCSDPJM-FQEVSTJZSA-N
MW532.61 g/mol
LogP6.08
Rot. Bonds11

About methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate

methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate (PubChem CID 140599789) has the molecular formula C31H33FN2O5 and a molecular weight of 532.61 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
PubChem CID140599789
Molecular FormulaC31H33FN2O5
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC Namemethyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C[C@H](CC)C(=O)OC)C4)cc2F)cc1
InChIInChI=1S/C31H33FN2O5/c1-4-6-15-39-25-12-9-21(10-13-25)29(35)33-28-14-11-23(17-27(28)32)22-7-8-24-19-34(30(36)26(24)16-22)18-20(5-2)31(37)38-3/h7-14,16-17,20H,4-6,15,18-19H2,1-3H3,(H,33,35)/t20-/m0/s1
InChIKeyLOQKXHVOCSDPJM-FQEVSTJZSA-N
XLogP6.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[4-[4-[(4-butoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4190773
N-(2,4-difluorophenyl)-4-propoxybenzamide
CID 2295357
(2S)-2-[5-[4-[(4-butoxybenzoyl)amino]-2-methoxyphenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306972
4-heptoxy-N-[4-[4-[(4-heptoxybenzoyl)amino]-3-methylphenyl]-2-methylphenyl]benzamide
CID 4951178
2-[5-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307004
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 9095277
N-(4-chloro-2-fluorophenyl)-4-ethoxybenzamide
CID 897315
N-(4-amino-9,10-dioxoanthracen-1-yl)-4-butoxybenzamide
CID 102093473
N-[2-[(4-butoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 10811951
methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731475
4-butoxy-N-(2-fluoro-4-methylphenyl)-3-methoxybenzamide
CID 26522911

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The IUPAC name of methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate (CID 140599789) is methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate is CCCCOc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C[C@H](CC)C(=O)OC)C4)cc2F)cc1.
What is the InChIKey of methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The InChIKey is LOQKXHVOCSDPJM-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33FN2O5/c1-4-6-15-39-25-12-9-21(10-13-25)29(35)33-28-14-11-23(17-27(28)32)22-7-8-24-19-34(30(36)26(24)16-22)18-20(5-2)31(37)38-3/h7-14,16-17,20H,4-6,15,18-19H2,1-3H3,(H,33,35)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate has a molecular weight of 532.61 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[4-[(4-butoxybenzoyl)amino]-3-fluorophenyl]-3-oxo-1H-isoindol-2-yl]methyl]butanoate is sourced from PubChem (CID 140599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).