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

C44H38N2O10 — CID 19048170

IUPAC2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccco2)C(C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccco1
InChIInChI=1S/C44H38N2O10/c47-41(45(27-35-13-7-23-53-35)25-29-15-19-33(20-16-29)55-31-9-3-1-4-10-31)37-39(43(49)50)38(40(37)44(51)52)42(48)46(28-36-14-8-24-54-36)26-30-17-21-34(22-18-30)56-32-11-5-2-6-12-32/h1-24,37-40H,25-28H2,(H,49,50)(H,51,52)
InChIKeyHNBYZLQRSRDONB-UHFFFAOYSA-N
MW754.79 g/mol
LogP7.86
Rot. Bonds16

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

2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 19048170) has the molecular formula C44H38N2O10 and a molecular weight of 754.79 g/mol. Its IUPAC name is 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
PubChem CID19048170
Molecular FormulaC44H38N2O10
Molecular Weight754.79 g/mol
Exact Mass754.25
IUPAC Name2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccco2)C(C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccco1
InChIInChI=1S/C44H38N2O10/c47-41(45(27-35-13-7-23-53-35)25-29-15-19-33(20-16-29)55-31-9-3-1-4-10-31)37-39(43(49)50)38(40(37)44(51)52)42(48)46(28-36-14-8-24-54-36)26-30-17-21-34(22-18-30)56-32-11-5-2-6-12-32/h1-24,37-40H,25-28H2,(H,49,50)(H,51,52)
InChIKeyHNBYZLQRSRDONB-UHFFFAOYSA-N
XLogP7.86
TPSA159.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67663893
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
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 22872921
2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048165
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
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
(1R,2R,3R,4R)-2-amino-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1-carboxylic acid
CID 18664036
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
N-benzyl-N-(furan-2-ylmethyl)cyclopentanecarboxamide
CID 52894765

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 19048170) is 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is O=C(O)C1C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccco2)C(C(=O)O)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)Cc1ccco1.
What is the InChIKey of 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The InChIKey is HNBYZLQRSRDONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O10/c47-41(45(27-35-13-7-23-53-35)25-29-15-19-33(20-16-29)55-31-9-3-1-4-10-31)37-39(43(49)50)38(40(37)44(51)52)42(48)46(28-36-14-8-24-54-36)26-30-17-21-34(22-18-30)56-32-11-5-2-6-12-32/h1-24,37-40H,25-28H2,(H,49,50)(H,51,52).
What are the key properties of 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 754.79 g/mol, XLogP of 7.86, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 19048170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).