3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

C24H25NO6 — CID 67663524

IUPAC3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CC2CC2)(C(=O)NCc2ccc(Oc3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C24H25NO6/c26-21(27)19-13-24(12-15-6-7-15,20(19)22(28)29)23(30)25-14-16-8-10-18(11-9-16)31-17-4-2-1-3-5-17/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyIVPGVWBBCCMEHR-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.69
Rot. Bonds9

About 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 67663524) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID67663524
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Name3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(CC2CC2)(C(=O)NCc2ccc(Oc3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C24H25NO6/c26-21(27)19-13-24(12-15-6-7-15,20(19)22(28)29)23(30)25-14-16-8-10-18(11-9-16)31-17-4-2-1-3-5-17/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyIVPGVWBBCCMEHR-UHFFFAOYSA-N
XLogP3.69
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 67663524) is 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is O=C(O)C1CC(CC2CC2)(C(=O)NCc2ccc(Oc3ccccc3)cc2)C1C(=O)O.
What is the InChIKey of 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is IVPGVWBBCCMEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c26-21(27)19-13-24(12-15-6-7-15,20(19)22(28)29)23(30)25-14-16-8-10-18(11-9-16)31-17-4-2-1-3-5-17/h1-5,8-11,15,19-20H,6-7,12-14H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 67663524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).