7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde

C21H18O2 — CID 46186555

IUPAC7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCOc1ccc2c(c1)C(C#Cc1ccc(C)cc1)=C(C=O)CC2
InChIInChI=1S/C21H18O2/c1-15-3-5-16(6-4-15)7-12-20-18(14-22)9-8-17-10-11-19(23-2)13-21(17)20/h3-6,10-11,13-14H,8-9H2,1-2H3
InChIKeyHEEXOJDUWOTSAG-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.95
Rot. Bonds2

About 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde

7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde (PubChem CID 46186555) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde
PubChem CID46186555
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCOc1ccc2c(c1)C(C#Cc1ccc(C)cc1)=C(C=O)CC2
InChIInChI=1S/C21H18O2/c1-15-3-5-16(6-4-15)7-12-20-18(14-22)9-8-17-10-11-19(23-2)13-21(17)20/h3-6,10-11,13-14H,8-9H2,1-2H3
InChIKeyHEEXOJDUWOTSAG-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-(4-methoxyphenyl)-3,4-dihydronaphthalene-2-carbaldehyde
CID 71817023
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
(3Z)-5-methoxy-3-(6-methoxy-2,3-dihydroinden-1-ylidene)-1,2-dihydroindene
CID 125266195
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)prop-2-yn-1-one
CID 154710582
6-methoxy-1-pyrrol-1-yl-3,4-dihydronaphthalene-2-carbaldehyde
CID 102088801
7-methoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 18918770
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
ethane;1-ethynyl-7-methoxy-N-methyl-3,4-dihydronaphthalen-2-amine
CID 143217656
2-(7-methoxy-1-methyl-3,4-dihydronaphthalen-2-yl)acetic acid
CID 19048915
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde?
The IUPAC name of 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde (CID 46186555) is 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde?
The canonical SMILES for 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde is COc1ccc2c(c1)C(C#Cc1ccc(C)cc1)=C(C=O)CC2.
What is the InChIKey of 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde?
The InChIKey is HEEXOJDUWOTSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-15-3-5-16(6-4-15)7-12-20-18(14-22)9-8-17-10-11-19(23-2)13-21(17)20/h3-6,10-11,13-14H,8-9H2,1-2H3.
What are the key properties of 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde?
7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde has a molecular weight of 302.37 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[2-(4-methylphenyl)ethynyl]-3,4-dihydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 46186555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).