3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde

C23H23NO4 — CID 138507979

IUPAC3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde
SMILESCOc1cc(C=O)c(C(=O)/C=C/c2ccc(C)cc2)c(O)c1C1=CCNCC1
InChIInChI=1S/C23H23NO4/c1-15-3-5-16(6-4-15)7-8-19(26)21-18(14-25)13-20(28-2)22(23(21)27)17-9-11-24-12-10-17/h3-9,13-14,24,27H,10-12H2,1-2H3/b8-7+
InChIKeyRBNGMSPWFBIUDS-BQYQJAHWSA-N
MW377.44 g/mol
LogP3.79
Rot. Bonds6

About 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde

3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde (PubChem CID 138507979) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde
PubChem CID138507979
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde
SMILESCOc1cc(C=O)c(C(=O)/C=C/c2ccc(C)cc2)c(O)c1C1=CCNCC1
InChIInChI=1S/C23H23NO4/c1-15-3-5-16(6-4-15)7-8-19(26)21-18(14-25)13-20(28-2)22(23(21)27)17-9-11-24-12-10-17/h3-9,13-14,24,27H,10-12H2,1-2H3/b8-7+
InChIKeyRBNGMSPWFBIUDS-BQYQJAHWSA-N
XLogP3.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-hydroxy-6-methoxy-4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 138507943
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
4-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxy-5-methylbenzaldehyde
CID 90788180
4-[3-[2-hydroxy-4-(hydroxymethyl)-6-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 123202431
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
CID 89012569
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
2-acetyl-3,4-dihydroxy-5-methoxybenzaldehyde
CID 102396426
(E)-1-(4-hydroxy-6-methoxy-1-benzofuran-5-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23251200
3-(3-bromo-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 76878385
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde?
The IUPAC name of 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde (CID 138507979) is 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde.
What is the SMILES notation for 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde?
The canonical SMILES for 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde is COc1cc(C=O)c(C(=O)/C=C/c2ccc(C)cc2)c(O)c1C1=CCNCC1.
What is the InChIKey of 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde?
The InChIKey is RBNGMSPWFBIUDS-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15-3-5-16(6-4-15)7-8-19(26)21-18(14-25)13-20(28-2)22(23(21)27)17-9-11-24-12-10-17/h3-9,13-14,24,27H,10-12H2,1-2H3/b8-7+.
What are the key properties of 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde?
3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde has a molecular weight of 377.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-2-[(E)-3-(4-methylphenyl)prop-2-enoyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzaldehyde is sourced from PubChem (CID 138507979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).