(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid

C27H28ClNO3 — CID 25023777

IUPAC(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28ClNO3/c1-16(30)29-25-6-4-21(22-5-2-17(11-24(22)28)3-7-26(31)32)12-23(25)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-15H2,1H3,(H,29,30)(H,31,32)/b7-3+
InChIKeyWAHJESODRLFYLI-XVNBXDOJSA-N
MW449.98 g/mol
LogP6.53
Rot. Bonds5

About (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 25023777) has the molecular formula C27H28ClNO3 and a molecular weight of 449.98 g/mol. Its IUPAC name is (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
PubChem CID25023777
Molecular FormulaC27H28ClNO3
Molecular Weight449.98 g/mol
Exact Mass449.18
IUPAC Name(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid
SMILESCC(=O)Nc1ccc(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H28ClNO3/c1-16(30)29-25-6-4-21(22-5-2-17(11-24(22)28)3-7-26(31)32)12-23(25)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-15H2,1H3,(H,29,30)(H,31,32)/b7-3+
InChIKeyWAHJESODRLFYLI-XVNBXDOJSA-N
XLogP6.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[3-(1-adamantyl)-4-fluorophenyl]-3-chlorophenyl]prop-2-enoic acid
CID 25023779
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoic acid
CID 22134784
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
ethyl (E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 87382140
(E)-3-[4-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-3-chlorophenyl]prop-2-enoate
CID 22134783
3-[2-[3-(1-adamantyl)-4-[3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoyloxy]phenyl]pyrimidin-5-yl]prop-2-enoic acid
CID 90946830
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethylphenyl]phenolate
CID 54719348
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-azidophenyl]prop-2-enoic acid
CID 56946697
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
2-(1-adamantyl)-4-[4-[(E)-2-carboxyethenyl]-2,6-dimethoxyphenyl]phenolate
CID 54719343
(E)-3-[4-[3-(1-adamantyl)-4-[1-(hydroxyamino)-1-oxopropan-2-yl]oxyphenyl]phenyl]prop-2-enoic acid
CID 153307898

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid (CID 25023777) is (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid is CC(=O)Nc1ccc(-c2ccc(/C=C/C(=O)O)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is WAHJESODRLFYLI-XVNBXDOJSA-N. The full InChI is InChI=1S/C27H28ClNO3/c1-16(30)29-25-6-4-21(22-5-2-17(11-24(22)28)3-7-26(31)32)12-23(25)27-13-18-8-19(14-27)10-20(9-18)15-27/h2-7,11-12,18-20H,8-10,13-15H2,1H3,(H,29,30)(H,31,32)/b7-3+.
What are the key properties of (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 449.98 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-acetamido-3-(1-adamantyl)phenyl]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 25023777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).