4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate

C41H34O4 — CID 118933483

IUPAC4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1cccc(-c2cc3c4ccccc4c(-c4cccc(COC(=O)C=C)c4)cc3c3ccccc23)c1
InChIInChI=1S/C41H34O4/c1-3-40(42)44-22-10-9-13-28-14-11-16-30(23-28)36-25-38-35-21-8-6-19-33(35)37(26-39(38)34-20-7-5-18-32(34)36)31-17-12-15-29(24-31)27-45-41(43)4-2/h3-8,11-12,14-21,23-26H,1-2,9-10,13,22,27H2
InChIKeyRMTXDEVMANTCRZ-UHFFFAOYSA-N
MW590.72 g/mol
LogP9.76
Rot. Bonds11

About 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate

4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate (PubChem CID 118933483) has the molecular formula C41H34O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
PubChem CID118933483
Molecular FormulaC41H34O4
Molecular Weight590.72 g/mol
Exact Mass590.25
IUPAC Name4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCc1cccc(-c2cc3c4ccccc4c(-c4cccc(COC(=O)C=C)c4)cc3c3ccccc23)c1
InChIInChI=1S/C41H34O4/c1-3-40(42)44-22-10-9-13-28-14-11-16-30(23-28)36-25-38-35-21-8-6-19-33(35)37(26-39(38)34-20-7-5-18-32(34)36)31-17-12-15-29(24-31)27-45-41(43)4-2/h3-8,11-12,14-21,23-26H,1-2,9-10,13,22,27H2
InChIKeyRMTXDEVMANTCRZ-UHFFFAOYSA-N
XLogP9.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 59.76
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'}

Analyze 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate with MolForge

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Related Compounds

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
6-[3-(6-hydroxyhexyl)phenyl]hexyl prop-2-enoate
CID 89073143
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
[(E)-6-[3-[4-[4-(prop-2-enoyloxymethyl)phenyl]butyl]phenyl]hex-5-enyl] prop-2-enoate
CID 138663179
2-[3-(prop-2-enoyloxymethyl)phenoxy]ethyl prop-2-enoate
CID 118333634
[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate
CID 166678332
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
CID 70274050
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
dibenzofuran-3-ylmethyl prop-2-enoate
CID 90268477

Frequently Asked Questions

What is the IUPAC name of 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate?
The IUPAC name of 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate (CID 118933483) is 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate.
What is the SMILES notation for 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate?
The canonical SMILES for 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate is C=CC(=O)OCCCCc1cccc(-c2cc3c4ccccc4c(-c4cccc(COC(=O)C=C)c4)cc3c3ccccc23)c1.
What is the InChIKey of 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate?
The InChIKey is RMTXDEVMANTCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34O4/c1-3-40(42)44-22-10-9-13-28-14-11-16-30(23-28)36-25-38-35-21-8-6-19-33(35)37(26-39(38)34-20-7-5-18-32(34)36)31-17-12-15-29(24-31)27-45-41(43)4-2/h3-8,11-12,14-21,23-26H,1-2,9-10,13,22,27H2.
What are the key properties of 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate?
4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate has a molecular weight of 590.72 g/mol, XLogP of 9.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[12-[3-(prop-2-enoyloxymethyl)phenyl]chrysen-6-yl]phenyl]butyl prop-2-enoate is sourced from PubChem (CID 118933483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).