(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal

C24H24N2O3 — CID 59569639

IUPAC(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(CO[C@H](C)C=O)cc3)n2)cc1
InChIInChI=1S/C24H24N2O3/c1-18-5-11-22(12-6-18)24(28)23-13-15-26(25-23)14-3-4-20-7-9-21(10-8-20)17-29-19(2)16-27/h3-13,15-16,19H,14,17H2,1-2H3/b4-3+/t19-/m1/s1
InChIKeyVGHJXMICZLABAS-GNAXCBTBSA-N
MW388.47 g/mol
LogP4.24
Rot. Bonds9

About (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal

(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal (PubChem CID 59569639) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal.

Molecular Properties

Compound Name(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal
PubChem CID59569639
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal
SMILESCc1ccc(C(=O)c2ccn(C/C=C/c3ccc(CO[C@H](C)C=O)cc3)n2)cc1
InChIInChI=1S/C24H24N2O3/c1-18-5-11-22(12-6-18)24(28)23-13-15-26(25-23)14-3-4-20-7-9-21(10-8-20)17-29-19(2)16-27/h3-13,15-16,19H,14,17H2,1-2H3/b4-3+/t19-/m1/s1
InChIKeyVGHJXMICZLABAS-GNAXCBTBSA-N
XLogP4.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 59430929
(2R)-2-[[4-[(E)-3-[2-(4-methylbenzoyl)imidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 11258210
methyl (2R)-2-[[4-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 90964109
(2S)-2-[[4-[3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 91215007
(4-methylphenyl)-[1-[3-[4-(2H-tetrazol-5-ylmethoxymethyl)phenyl]prop-2-enyl]pyrrol-2-yl]methanone
CID 72563293
(2R)-2-[[4-[(E)-3-[5-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59430947
(2R)-2-[(E)-3-[4-[[2-(4-methylbenzoyl)imidazol-1-yl]methyl]phenyl]prop-2-enoxy]propanoic acid
CID 59430982
2-[[6-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]-3-pyridinyl]methoxy]propanoic acid
CID 72563265
(3R)-2-methoxy-3-[[3-[(E)-3-[2-(4-methylbenzoyl)benzimidazol-1-yl]prop-1-enyl]phenyl]methoxy]butanoic acid
CID 59792904
methyl (2S)-2-[[3-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoate
CID 91359460
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
2-[(4-ethenylphenyl)methoxy]propanoic acid;(1-ethylpyrrol-2-yl)-(4-methylphenyl)methanone
CID 142995366

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal?
The IUPAC name of (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal (CID 59569639) is (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal.
What is the SMILES notation for (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal?
The canonical SMILES for (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal is Cc1ccc(C(=O)c2ccn(C/C=C/c3ccc(CO[C@H](C)C=O)cc3)n2)cc1.
What is the InChIKey of (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal?
The InChIKey is VGHJXMICZLABAS-GNAXCBTBSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-18-5-11-22(12-6-18)24(28)23-13-15-26(25-23)14-3-4-20-7-9-21(10-8-20)17-29-19(2)16-27/h3-13,15-16,19H,14,17H2,1-2H3/b4-3+/t19-/m1/s1.
What are the key properties of (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal?
(2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal has a molecular weight of 388.47 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(E)-3-[3-(4-methylbenzoyl)pyrazol-1-yl]prop-1-enyl]phenyl]methoxy]propanal is sourced from PubChem (CID 59569639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).