(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid

C24H26BrNO4 — CID 58631687

IUPAC(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
SMILESCC1CCC(CC(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)CC1
InChIInChI=1S/C24H26BrNO4/c1-16-6-8-18(9-7-16)15-23(27)26-21(24(28)29)14-17-10-12-19(13-11-17)30-22-5-3-2-4-20(22)25/h2-5,10-14,16,18H,6-9,15H2,1H3,(H,26,27)(H,28,29)/b21-14-
InChIKeyICKYTLRZVSVWMY-STZFKDTASA-N
MW472.38 g/mol
LogP6.00
Rot. Bonds7

About (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid

(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid (PubChem CID 58631687) has the molecular formula C24H26BrNO4 and a molecular weight of 472.38 g/mol. Its IUPAC name is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
PubChem CID58631687
Molecular FormulaC24H26BrNO4
Molecular Weight472.38 g/mol
Exact Mass471.10
IUPAC Name(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid
SMILESCC1CCC(CC(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)CC1
InChIInChI=1S/C24H26BrNO4/c1-16-6-8-18(9-7-16)15-23(27)26-21(24(28)29)14-17-10-12-19(13-11-17)30-22-5-3-2-4-20(22)25/h2-5,10-14,16,18H,6-9,15H2,1H3,(H,26,27)(H,28,29)/b21-14-
InChIKeyICKYTLRZVSVWMY-STZFKDTASA-N
XLogP6.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid (CID 58631687) is (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid is CC1CCC(CC(=O)N/C(=C\c2ccc(Oc3ccccc3Br)cc2)C(=O)O)CC1.
What is the InChIKey of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid?
The InChIKey is ICKYTLRZVSVWMY-STZFKDTASA-N. The full InChI is InChI=1S/C24H26BrNO4/c1-16-6-8-18(9-7-16)15-23(27)26-21(24(28)29)14-17-10-12-19(13-11-17)30-22-5-3-2-4-20(22)25/h2-5,10-14,16,18H,6-9,15H2,1H3,(H,26,27)(H,28,29)/b21-14-.
What are the key properties of (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid?
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid has a molecular weight of 472.38 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-methylcyclohexyl)acetyl]amino]prop-2-enoic acid is sourced from PubChem (CID 58631687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).