(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C27H24N2O3 — CID 19543341

IUPAC(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3/c1-29-18-24(17-28-29)26(30)14-8-20-9-15-27(31-2)23(16-20)19-32-25-12-10-22(11-13-25)21-6-4-3-5-7-21/h3-18H,19H2,1-2H3/b14-8+
InChIKeyCFAGDYNAIDBDAI-RIYZIHGNSA-N
MW424.50 g/mol
LogP5.57
Rot. Bonds8

About (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543341) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19543341
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H24N2O3/c1-29-18-24(17-28-29)26(30)14-8-20-9-15-27(31-2)23(16-20)19-32-25-12-10-22(11-13-25)21-6-4-3-5-7-21/h3-18H,19H2,1-2H3/b14-8+
InChIKeyCFAGDYNAIDBDAI-RIYZIHGNSA-N
XLogP5.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543307
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725
(E)-1-(1-ethylpyrazol-4-yl)-3-[4-methoxy-3-(naphthalen-2-yloxymethyl)phenyl]prop-2-en-1-one
CID 19543398
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543215
(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543253
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543396
(E)-1-(1-ethylpyrazol-4-yl)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19543465
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544757

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543341) is (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is CFAGDYNAIDBDAI-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-29-18-24(17-28-29)26(30)14-8-20-9-15-27(31-2)23(16-20)19-32-25-12-10-22(11-13-25)21-6-4-3-5-7-21/h3-18H,19H2,1-2H3/b14-8+.
What are the key properties of (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 424.50 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).