3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid

C29H26Cl2N2O3 — CID 67527868

IUPAC3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C29H26Cl2N2O3/c1-18(2)24-16-32-33(29-25(30)8-5-9-26(29)31)27(24)17-36-22-11-12-23(19(3)14-22)21-7-4-6-20(15-21)10-13-28(34)35/h4-16,18H,17H2,1-3H3,(H,34,35)
InChIKeyKGDSAWOSTBJJJG-UHFFFAOYSA-N
MW521.44 g/mol
LogP7.95
Rot. Bonds8

About 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid

3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid (PubChem CID 67527868) has the molecular formula C29H26Cl2N2O3 and a molecular weight of 521.44 g/mol. Its IUPAC name is 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid
PubChem CID67527868
Molecular FormulaC29H26Cl2N2O3
Molecular Weight521.44 g/mol
Exact Mass520.13
IUPAC Name3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C29H26Cl2N2O3/c1-18(2)24-16-32-33(29-25(30)8-5-9-26(29)31)27(24)17-36-22-11-12-23(19(3)14-22)21-7-4-6-20(15-21)10-13-28(34)35/h4-16,18H,17H2,1-3H3,(H,34,35)
InChIKeyKGDSAWOSTBJJJG-UHFFFAOYSA-N
XLogP7.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid (CID 67527868) is 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid?
The InChIKey is KGDSAWOSTBJJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O3/c1-18(2)24-16-32-33(29-25(30)8-5-9-26(29)31)27(24)17-36-22-11-12-23(19(3)14-22)21-7-4-6-20(15-21)10-13-28(34)35/h4-16,18H,17H2,1-3H3,(H,34,35).
What are the key properties of 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid?
3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid has a molecular weight of 521.44 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67527868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).