3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid

C30H31Cl2NO5 — CID 23016936

IUPAC3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C2(NC(=O)c3cc(COc4cc(Cl)ccc4Cl)ccc3CCC(=O)O)CCOCC2)c1
InChIInChI=1S/C30H31Cl2NO5/c1-19-13-20(2)15-23(14-19)30(9-11-37-12-10-30)33-29(36)25-16-21(3-4-22(25)5-8-28(34)35)18-38-27-17-24(31)6-7-26(27)32/h3-4,6-7,13-17H,5,8-12,18H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyLNSVYJAGCGWYIA-UHFFFAOYSA-N
MW556.49 g/mol
LogP6.64
Rot. Bonds9

About 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid

3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid (PubChem CID 23016936) has the molecular formula C30H31Cl2NO5 and a molecular weight of 556.49 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid
PubChem CID23016936
Molecular FormulaC30H31Cl2NO5
Molecular Weight556.49 g/mol
Exact Mass555.16
IUPAC Name3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C2(NC(=O)c3cc(COc4cc(Cl)ccc4Cl)ccc3CCC(=O)O)CCOCC2)c1
InChIInChI=1S/C30H31Cl2NO5/c1-19-13-20(2)15-23(14-19)30(9-11-37-12-10-30)33-29(36)25-16-21(3-4-22(25)5-8-28(34)35)18-38-27-17-24(31)6-7-26(27)32/h3-4,6-7,13-17H,5,8-12,18H2,1-2H3,(H,33,36)(H,34,35)
InChIKeyLNSVYJAGCGWYIA-UHFFFAOYSA-N
XLogP6.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid (CID 23016936) is 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(C2(NC(=O)c3cc(COc4cc(Cl)ccc4Cl)ccc3CCC(=O)O)CCOCC2)c1.
What is the InChIKey of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The InChIKey is LNSVYJAGCGWYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2NO5/c1-19-13-20(2)15-23(14-19)30(9-11-37-12-10-30)33-29(36)25-16-21(3-4-22(25)5-8-28(34)35)18-38-27-17-24(31)6-7-26(27)32/h3-4,6-7,13-17H,5,8-12,18H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid?
3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid has a molecular weight of 556.49 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23016936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).