2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid

C30H31NO6 — CID 67664165

IUPAC2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid
SMILESCCCC1(C(=O)NCc2ccc(Oc3ccccc3)cc2)CC(C(=O)OCc2ccccc2)C1C(=O)O
InChIInChI=1S/C30H31NO6/c1-2-17-30(18-25(26(30)27(32)33)28(34)36-20-22-9-5-3-6-10-22)29(35)31-19-21-13-15-24(16-14-21)37-23-11-7-4-8-12-23/h3-16,25-26H,2,17-20H2,1H3,(H,31,35)(H,32,33)
InChIKeyVLRXJJYJCLITJX-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.35
Rot. Bonds11

About 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid

2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid (PubChem CID 67664165) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid
PubChem CID67664165
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid
SMILESCCCC1(C(=O)NCc2ccc(Oc3ccccc3)cc2)CC(C(=O)OCc2ccccc2)C1C(=O)O
InChIInChI=1S/C30H31NO6/c1-2-17-30(18-25(26(30)27(32)33)28(34)36-20-22-9-5-3-6-10-22)29(35)31-19-21-13-15-24(16-14-21)37-23-11-7-4-8-12-23/h3-16,25-26H,2,17-20H2,1H3,(H,31,35)(H,32,33)
InChIKeyVLRXJJYJCLITJX-UHFFFAOYSA-N
XLogP5.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylmethyl)-3-[(4-phenoxyphenyl)methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67663524
N-[(4-phenoxyphenyl)methyl]butanamide
CID 155214759
2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)methyl]-2-[(4-phenoxyphenyl)methylcarbamoyl]-2-propylcyclobutyl]acetic acid
CID 67663433
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
3,3-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770831
cis-benzyl (1S,2R)-2-(benzylamino)cyclopentane-1-carboxylate
CID 101135573
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
1-phenylmethoxy-3-[[4-[7-[4-[(phenylmethoxycarbamoylamino)methyl]phenoxy]naphthalen-2-yl]oxyphenyl]methyl]urea
CID 19038432
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 67113186
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid (CID 67664165) is 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid is CCCC1(C(=O)NCc2ccc(Oc3ccccc3)cc2)CC(C(=O)OCc2ccccc2)C1C(=O)O.
What is the InChIKey of 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid?
The InChIKey is VLRXJJYJCLITJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6/c1-2-17-30(18-25(26(30)27(32)33)28(34)36-20-22-9-5-3-6-10-22)29(35)31-19-21-13-15-24(16-14-21)37-23-11-7-4-8-12-23/h3-16,25-26H,2,17-20H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid?
2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid has a molecular weight of 501.58 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenoxyphenyl)methylcarbamoyl]-4-phenylmethoxycarbonyl-2-propylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 67664165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).