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

C50H48O4 — CID 118934505

IUPAC4-[3-[12-[3,5-bis(prop-1-en-2-yl)phenyl]chrysen-6-yl]-5-(4-prop-2-enoyloxybutyl)phenyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1cc(CCCCOC(=O)C=C)cc(-c2cc3c4ccccc4c(-c4cc(C(=C)C)cc(C(=C)C)c4)cc3c3ccccc23)c1
InChIInChI=1S/C50H48O4/c1-7-49(51)53-23-15-13-17-35-25-36(18-14-16-24-54-50(52)8-2)27-39(26-35)45-31-47-44-22-12-10-20-42(44)46(32-48(47)43-21-11-9-19-41(43)45)40-29-37(33(3)4)28-38(30-40)34(5)6/h7-12,19-22,25-32H,1-3,5,13-18,23-24H2,4,6H3
InChIKeyCBEAINZGGQDTDE-UHFFFAOYSA-N
MW712.93 g/mol
LogP12.65
Rot. Bonds16

About 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

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 (PubChem CID 118934505) has the molecular formula C50H48O4 and a molecular weight of 712.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[3-[12-[3,5-bis(prop-1-en-2-yl)phenyl]chrysen-6-yl]-5-(4-prop-2-enoyloxybutyl)phenyl]butyl prop-2-enoate
PubChem CID118934505
Molecular FormulaC50H48O4
Molecular Weight712.93 g/mol
Exact Mass712.36
IUPAC Name4-[3-[12-[3,5-bis(prop-1-en-2-yl)phenyl]chrysen-6-yl]-5-(4-prop-2-enoyloxybutyl)phenyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1cc(CCCCOC(=O)C=C)cc(-c2cc3c4ccccc4c(-c4cc(C(=C)C)cc(C(=C)C)c4)cc3c3ccccc23)c1
InChIInChI=1S/C50H48O4/c1-7-49(51)53-23-15-13-17-35-25-36(18-14-16-24-54-50(52)8-2)27-39(26-35)45-31-47-44-22-12-10-20-42(44)46(32-48(47)43-21-11-9-19-41(43)45)40-29-37(33(3)4)28-38(30-40)34(5)6/h7-12,19-22,25-32H,1-3,5,13-18,23-24H2,4,6H3
InChIKeyCBEAINZGGQDTDE-UHFFFAOYSA-N
XLogP12.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
CID 118933483
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
5-[4-[4-(4-but-1-en-2-ylphenyl)-2,3-diphenylnaphthalen-1-yl]phenyl]pentyl prop-2-enoate
CID 118934471
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
3-[3-[3-[3,5-bis(prop-2-enoyloxymethyl)phenyl]-7-tert-butylpyren-1-yl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 118933517
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
4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl prop-2-enoate
CID 545786
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
3-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]propyl prop-2-enoate
CID 118652517
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976
2-[[5,11,17,23-tetrahexyl-26,27-bis(2-hydroxyethoxy)-28-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,28-bis(2-hydroxyethoxy)-27-(2-prop-2-enoyloxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate;2-[[5,11,17,23-tetrahexyl-26,27,28-tris(2-hydroxyethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl prop-2-enoate
CID 158351541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCc1cc(CCCCOC(=O)C=C)cc(-c2cc3c4ccccc4c(-c4cc(C(=C)C)cc(C(=C)C)c4)cc3c3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is CBEAINZGGQDTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48O4/c1-7-49(51)53-23-15-13-17-35-25-36(18-14-16-24-54-50(52)8-2)27-39(26-35)45-31-47-44-22-12-10-20-42(44)46(32-48(47)43-21-11-9-19-41(43)45)40-29-37(33(3)4)28-38(30-40)34(5)6/h7-12,19-22,25-32H,1-3,5,13-18,23-24H2,4,6H3.
What are the key properties of 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?
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 has a molecular weight of 712.93 g/mol, XLogP of 12.65, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118934505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).