4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid

C29H25Cl2NO9 — CID 18942965

IUPAC4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
SMILESO=C(OC(CCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C29H25Cl2NO9/c30-19-8-5-14(12-20(19)31)11-18(41-29(40)17-7-6-15-3-1-2-4-16(15)13-17)9-10-32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37/h1-8,12-13,18,21-24H,9-11H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyDAADQSGLNMUSMO-UHFFFAOYSA-N
MW602.42 g/mol
LogP4.15
Rot. Bonds11

About 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid

4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid (PubChem CID 18942965) has the molecular formula C29H25Cl2NO9 and a molecular weight of 602.42 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
PubChem CID18942965
Molecular FormulaC29H25Cl2NO9
Molecular Weight602.42 g/mol
Exact Mass601.09
IUPAC Name4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid
SMILESO=C(OC(CCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C29H25Cl2NO9/c30-19-8-5-14(12-20(19)31)11-18(41-29(40)17-7-6-15-3-1-2-4-16(15)13-17)9-10-32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37/h1-8,12-13,18,21-24H,9-11H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyDAADQSGLNMUSMO-UHFFFAOYSA-N
XLogP4.15
TPSA167.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.42
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid (CID 18942965) is 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid is O=C(OC(CCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1.
What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
The InChIKey is DAADQSGLNMUSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2NO9/c30-19-8-5-14(12-20(19)31)11-18(41-29(40)17-7-6-15-3-1-2-4-16(15)13-17)9-10-32-25(33)21-22(26(34)35)24(28(38)39)23(21)27(36)37/h1-8,12-13,18,21-24H,9-11H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid?
4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid has a molecular weight of 602.42 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichlorophenyl)-3-(naphthalene-2-carbonyloxy)butyl]carbamoyl]cyclobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18942965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).