(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C28H31ClO3 — CID 19571249

IUPAC(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc(C)cc1Cl
InChIInChI=1S/C28H31ClO3/c1-18-3-6-26(24(29)9-18)32-17-23-13-19(4-7-25(23)31-2)5-8-27(30)28-14-20-10-21(15-28)12-22(11-20)16-28/h3-9,13,20-22H,10-12,14-17H2,1-2H3/b8-5+
InChIKeyHPLYGPBQIWSGLH-VMPITWQZSA-N
MW451.01 g/mol
LogP7.03
Rot. Bonds7

About (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19571249) has the molecular formula C28H31ClO3 and a molecular weight of 451.01 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19571249
Molecular FormulaC28H31ClO3
Molecular Weight451.01 g/mol
Exact Mass450.20
IUPAC Name(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc(C)cc1Cl
InChIInChI=1S/C28H31ClO3/c1-18-3-6-26(24(29)9-18)32-17-23-13-19(4-7-25(23)31-2)5-8-27(30)28-14-20-10-21(15-28)12-22(11-20)16-28/h3-9,13,20-22H,10-12,14-17H2,1-2H3/b8-5+
InChIKeyHPLYGPBQIWSGLH-VMPITWQZSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19571250
(E)-1-(1-adamantyl)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571184
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286
(E)-1-(1-adamantyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 167771098
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559114
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563448
3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 4194844
(E)-3-[3-[(2-acetyl-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033497
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-cyclopropylprop-2-en-1-one
CID 19558866
(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19571266
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555107

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19571249) is (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1COc1ccc(C)cc1Cl.
What is the InChIKey of (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is HPLYGPBQIWSGLH-VMPITWQZSA-N. The full InChI is InChI=1S/C28H31ClO3/c1-18-3-6-26(24(29)9-18)32-17-23-13-19(4-7-25(23)31-2)5-8-27(30)28-14-20-10-21(15-28)12-22(11-20)16-28/h3-9,13,20-22H,10-12,14-17H2,1-2H3/b8-5+.
What are the key properties of (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 451.01 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19571249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).