3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

C25H23NO7 — CID 67663893

IUPAC3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccco2)C1C(=O)O
InChIInChI=1S/C25H23NO7/c27-23(20-13-21(24(28)29)22(20)25(30)31)26(15-19-7-4-12-32-19)14-16-8-10-18(11-9-16)33-17-5-2-1-3-6-17/h1-12,20-22H,13-15H2,(H,28,29)(H,30,31)
InChIKeyZXTCVINAHSZGBB-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.02
Rot. Bonds9

About 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67663893) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67663893
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccco2)C1C(=O)O
InChIInChI=1S/C25H23NO7/c27-23(20-13-21(24(28)29)22(20)25(30)31)26(15-19-7-4-12-32-19)14-16-8-10-18(11-9-16)33-17-5-2-1-3-6-17/h1-12,20-22H,13-15H2,(H,28,29)(H,30,31)
InChIKeyZXTCVINAHSZGBB-UHFFFAOYSA-N
XLogP4.02
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170
trans-(1S,2S)-N-benzyl-N-(furan-2-ylmethyl)-2-methylcyclopropane-1-carboxamide
CID 94823542
(1S,2S,3S,5S)-3,5-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclopentane-1,2-dicarboxylic acid
CID 10055456
N-benzyl-N-(furan-2-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 3873675
[4-[[furan-2-ylmethyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] methanesulfonate
CID 4277765
2-(acetyloxymethoxycarbonyl)-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663409
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765
1-(furan-2-ylmethyl)-1-[(4-phenoxyphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 67698513
N-(furan-2-ylmethyl)-N-[(3-phenoxyphenyl)methyl]benzamide
CID 42705565
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069334
2-[carboxy(cyclopentyl)methoxy]carbonyl-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 67663320

Frequently Asked Questions

What is the IUPAC name of 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67663893) is 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is O=C(O)C1CC(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccco2)C1C(=O)O.
What is the InChIKey of 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is ZXTCVINAHSZGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c27-23(20-13-21(24(28)29)22(20)25(30)31)26(15-19-7-4-12-32-19)14-16-8-10-18(11-9-16)33-17-5-2-1-3-6-17/h1-12,20-22H,13-15H2,(H,28,29)(H,30,31).
What are the key properties of 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67663893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).