5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate

C46H42O2 — CID 118934471

IUPAC5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(C(=C)CC)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H42O2/c1-4-33(3)35-28-30-39(31-29-35)44-41-23-15-14-22-40(41)43(38-26-24-34(25-27-38)17-9-8-16-32-48-42(47)5-2)45(36-18-10-6-11-19-36)46(44)37-20-12-7-13-21-37/h5-7,10-15,18-31H,2-4,8-9,16-17,32H2,1H3
InChIKeyINQAESVDCQTRMD-UHFFFAOYSA-N
MW626.84 g/mol
LogP12.37
Rot. Bonds13

About 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate

5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate (PubChem CID 118934471) has the molecular formula C46H42O2 and a molecular weight of 626.84 g/mol. Its IUPAC name is 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate.

Molecular Properties

Compound Name5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate
PubChem CID118934471
Molecular FormulaC46H42O2
Molecular Weight626.84 g/mol
Exact Mass626.32
IUPAC Name5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate
SMILESC=CC(=O)OCCCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(C(=C)CC)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H42O2/c1-4-33(3)35-28-30-39(31-29-35)44-41-23-15-14-22-40(41)43(38-26-24-34(25-27-38)17-9-8-16-32-48-42(47)5-2)45(36-18-10-6-11-19-36)46(44)37-20-12-7-13-21-37/h5-7,10-15,18-31H,2-4,8-9,16-17,32H2,1H3
InChIKeyINQAESVDCQTRMD-UHFFFAOYSA-N
XLogP12.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 512.37
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'}

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Related Compounds

4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
5-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]pentyl prop-2-enoate
CID 118652531
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate
CID 170284469
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
styrene;tridecyl prop-2-enoate
CID 70120047
4-[3-[12-[3,5-bis(prop-1-en-2-yl)phenyl]chrysen-6-yl]-5-(4-prop-2-enoyloxybutyl)phenyl]butyl prop-2-enoate
CID 118934505
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
[3,6,11-tris[2-(4-hexylphenyl)ethynyl]-7,10-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]triphenylen-2-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 132609380

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate?
The IUPAC name of 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate (CID 118934471) is 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate.
What is the SMILES notation for 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate?
The canonical SMILES for 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate is C=CC(=O)OCCCCCc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccc(C(=C)CC)cc3)c3ccccc23)cc1.
What is the InChIKey of 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate?
The InChIKey is INQAESVDCQTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42O2/c1-4-33(3)35-28-30-39(31-29-35)44-41-23-15-14-22-40(41)43(38-26-24-34(25-27-38)17-9-8-16-32-48-42(47)5-2)45(36-18-10-6-11-19-36)46(44)37-20-12-7-13-21-37/h5-7,10-15,18-31H,2-4,8-9,16-17,32H2,1H3.
What are the key properties of 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate?
5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate has a molecular weight of 626.84 g/mol, XLogP of 12.37, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate is sourced from PubChem (CID 118934471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).