4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid

C38H34FNO5 — CID 167505936

IUPAC4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid
SMILESCC(C)c1cc(C(=O)N(Cc2ccc(C(=O)O)cc2)c2ccc(F)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H34FNO5/c1-26(2)33-21-34(36(45-25-29-11-7-4-8-12-29)22-35(33)44-24-28-9-5-3-6-10-28)37(41)40(32-19-17-31(39)18-20-32)23-27-13-15-30(16-14-27)38(42)43/h3-22,26H,23-25H2,1-2H3,(H,42,43)
InChIKeyQFPLNGFTLCTZNK-UHFFFAOYSA-N
MW603.69 g/mol
LogP8.65
Rot. Bonds12

About 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid

4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid (PubChem CID 167505936) has the molecular formula C38H34FNO5 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid
PubChem CID167505936
Molecular FormulaC38H34FNO5
Molecular Weight603.69 g/mol
Exact Mass603.24
IUPAC Name4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid
SMILESCC(C)c1cc(C(=O)N(Cc2ccc(C(=O)O)cc2)c2ccc(F)cc2)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C38H34FNO5/c1-26(2)33-21-34(36(45-25-29-11-7-4-8-12-29)22-35(33)44-24-28-9-5-3-6-10-28)37(41)40(32-19-17-31(39)18-20-32)23-27-13-15-30(16-14-27)38(42)43/h3-22,26H,23-25H2,1-2H3,(H,42,43)
InChIKeyQFPLNGFTLCTZNK-UHFFFAOYSA-N
XLogP8.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237
2-phenylmethoxy-N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-N-(4-piperidin-1-ylphenyl)-5-propan-2-ylbenzamide
CID 175578813
4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid
CID 22675483
4-[(N-(5-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonyl)-4-propan-2-ylanilino)methyl]benzoic acid
CID 59597335
N,2-bis(4-fluorophenyl)-N-[2-(2-phenylmethoxyphenyl)ethyl]acetamide
CID 23440757
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 135336988
[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46914879
4-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzoic acid
CID 107014367
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
4-[[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzoic acid
CID 107719952
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878

Frequently Asked Questions

What is the IUPAC name of 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid?
The IUPAC name of 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid (CID 167505936) is 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid is CC(C)c1cc(C(=O)N(Cc2ccc(C(=O)O)cc2)c2ccc(F)cc2)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid?
The InChIKey is QFPLNGFTLCTZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FNO5/c1-26(2)33-21-34(36(45-25-29-11-7-4-8-12-29)22-35(33)44-24-28-9-5-3-6-10-28)37(41)40(32-19-17-31(39)18-20-32)23-27-13-15-30(16-14-27)38(42)43/h3-22,26H,23-25H2,1-2H3,(H,42,43).
What are the key properties of 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid?
4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid has a molecular weight of 603.69 g/mol, XLogP of 8.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-4-fluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 167505936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).