1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one

C32H32O2 — CID 59695813

IUPAC1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(-c2ccc(C#Cc3ccc4c(c3)CCC(OCCCCC)C4)cc2)cc1
InChIInChI=1S/C32H32O2/c1-3-5-6-21-34-31-20-19-29-22-25(11-14-30(29)23-31)8-7-24-9-12-26(13-10-24)27-15-17-28(18-16-27)32(33)4-2/h4,9-18,22,31H,2-3,5-6,19-21,23H2,1H3
InChIKeyLJLYAXJQPPKHHE-UHFFFAOYSA-N
MW448.61 g/mol
LogP7.19
Rot. Bonds8

About 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one

1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one (PubChem CID 59695813) has the molecular formula C32H32O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one
PubChem CID59695813
Molecular FormulaC32H32O2
Molecular Weight448.61 g/mol
Exact Mass448.24
IUPAC Name1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(-c2ccc(C#Cc3ccc4c(c3)CCC(OCCCCC)C4)cc2)cc1
InChIInChI=1S/C32H32O2/c1-3-5-6-21-34-31-20-19-29-22-25(11-14-30(29)23-31)8-7-24-9-12-26(13-10-24)27-15-17-28(18-16-27)32(33)4-2/h4,9-18,22,31H,2-3,5-6,19-21,23H2,1H3
InChIKeyLJLYAXJQPPKHHE-UHFFFAOYSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylmethoxycarbonylphenyl) 6-decoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 67685261
2-ethyl-6-(4-heptoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500196
1-[4-[[4-(6-pentoxynaphthalen-2-yl)phenoxy]methoxy]phenyl]prop-2-en-1-one
CID 59695892
(4-prop-2-enoylphenyl) 6-propoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 59695922
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
[(1S,3S)-1-amino-3-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 118877560
[4-[4-[2-[3-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl]ethynyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 101018199
2-(cyclohexyloxymethoxy)-6-(2-phenylethynyl)-1,2,3,4-tetrahydronaphthalene
CID 20724148
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
6-[[4-(4-decoxyphenyl)phenyl]methoxy]-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19070004
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one (CID 59695813) is 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(-c2ccc(C#Cc3ccc4c(c3)CCC(OCCCCC)C4)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one?
The InChIKey is LJLYAXJQPPKHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O2/c1-3-5-6-21-34-31-20-19-29-22-25(11-14-30(29)23-31)8-7-24-9-12-26(13-10-24)27-15-17-28(18-16-27)32(33)4-2/h4,9-18,22,31H,2-3,5-6,19-21,23H2,1H3.
What are the key properties of 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one?
1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one has a molecular weight of 448.61 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 59695813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).