5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid

C31H30Cl2N2O3 — CID 67482343

IUPAC5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid
SMILESO=C(O)CCC=Cc1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H30Cl2N2O3/c32-26-18-27(33)20-28(19-26)34-31(38)35(29-16-14-25(15-17-29)24-7-2-1-3-8-24)21-23-12-10-22(11-13-23)6-4-5-9-30(36)37/h4,6-7,10-20H,1-3,5,8-9,21H2,(H,34,38)(H,36,37)
InChIKeyRMORCRMDVCEJKC-UHFFFAOYSA-N
MW549.50 g/mol
LogP9.07
Rot. Bonds9

About 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid

5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid (PubChem CID 67482343) has the molecular formula C31H30Cl2N2O3 and a molecular weight of 549.50 g/mol. Its IUPAC name is 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid
PubChem CID67482343
Molecular FormulaC31H30Cl2N2O3
Molecular Weight549.50 g/mol
Exact Mass548.16
IUPAC Name5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid
SMILESO=C(O)CCC=Cc1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C31H30Cl2N2O3/c32-26-18-27(33)20-28(19-26)34-31(38)35(29-16-14-25(15-17-29)24-7-2-1-3-8-24)21-23-12-10-22(11-13-23)6-4-5-9-30(36)37/h4,6-7,10-20H,1-3,5,8-9,21H2,(H,34,38)(H,36,37)
InChIKeyRMORCRMDVCEJKC-UHFFFAOYSA-N
XLogP9.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid?
The IUPAC name of 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid (CID 67482343) is 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid.
What is the SMILES notation for 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid?
The canonical SMILES for 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid is O=C(O)CCC=Cc1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid?
The InChIKey is RMORCRMDVCEJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O3/c32-26-18-27(33)20-28(19-26)34-31(38)35(29-16-14-25(15-17-29)24-7-2-1-3-8-24)21-23-12-10-22(11-13-23)6-4-5-9-30(36)37/h4,6-7,10-20H,1-3,5,8-9,21H2,(H,34,38)(H,36,37).
What are the key properties of 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid?
5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid has a molecular weight of 549.50 g/mol, XLogP of 9.07, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]phenyl]pent-4-enoic acid is sourced from PubChem (CID 67482343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).