ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate

C30H38O5 — CID 145263388

IUPACethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
SMILESC=CC(=O)OCCC/C=C/CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1.CC.CC
InChIInChI=1S/C26H26O5.2C2H6/c1-2-25(27)30-17-11-6-4-3-5-10-16-29-22-15-14-21-18-23(20-12-8-7-9-13-20)26(28)31-24(21)19-22;2*1-2/h2-4,7-9,12-15,18-19H,1,5-6,10-11,16-17H2;2*1-2H3/b4-3+;;
InChIKeyTVQVAMIHUAWCGI-CZEFNJPISA-N
MW478.63 g/mol
LogP7.74
Rot. Bonds11

About ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate

ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate (PubChem CID 145263388) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate.

Molecular Properties

Compound Nameethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
PubChem CID145263388
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Nameethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
SMILESC=CC(=O)OCCC/C=C/CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1.CC.CC
InChIInChI=1S/C26H26O5.2C2H6/c1-2-25(27)30-17-11-6-4-3-5-10-16-29-22-15-14-21-18-23(20-12-8-7-9-13-20)26(28)31-24(21)19-22;2*1-2/h2-4,7-9,12-15,18-19H,1,5-6,10-11,16-17H2;2*1-2H3/b4-3+;;
InChIKeyTVQVAMIHUAWCGI-CZEFNJPISA-N
XLogP7.74
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[5-hydroxy-6-(2-oxo-3-phenylchromen-7-yl)oxyhexyl] prop-2-enoate;7-hydroxy-3-phenylchromen-2-one;4-(oxiran-2-yl)butyl prop-2-enoate
CID 158810855
[6-[1,7-bis[[3-(2-ethylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-5-hydroxyhexyl] prop-2-enoate
CID 153454812
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
3-(2-oxo-3-phenyl-1-propan-2-ylquinolin-7-yl)oxypropyl prop-2-enoate
CID 134596988
[2-oxo-3-(2,4,6-trimethylphenyl)chromen-7-yl]oxymethyl prop-2-enoate
CID 126606432
3-phenyl-7-[(E)-3-phenylprop-2-enoxy]chromen-2-one
CID 2062832
12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
CID 162356975
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140

Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate?
The IUPAC name of ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate (CID 145263388) is ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate.
What is the SMILES notation for ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate?
The canonical SMILES for ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate is C=CC(=O)OCCC/C=C/CCCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1.CC.CC.
What is the InChIKey of ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate?
The InChIKey is TVQVAMIHUAWCGI-CZEFNJPISA-N. The full InChI is InChI=1S/C26H26O5.2C2H6/c1-2-25(27)30-17-11-6-4-3-5-10-16-29-22-15-14-21-18-23(20-12-8-7-9-13-20)26(28)31-24(21)19-22;2*1-2/h2-4,7-9,12-15,18-19H,1,5-6,10-11,16-17H2;2*1-2H3/b4-3+;;.
What are the key properties of ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate?
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate has a molecular weight of 478.63 g/mol, XLogP of 7.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate is sourced from PubChem (CID 145263388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).