ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one

C25H29NO2 — CID 144886900

IUPACethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one
SMILESC=C/C=c1/[nH]c(-c2c(C=C)oc(=O)c3c2C=CC(C)C=C3)c(C)/c1=C/C.CC
InChIInChI=1S/C23H23NO2.C2H6/c1-6-9-19-16(7-2)15(5)22(24-19)21-17-12-10-14(4)11-13-18(17)23(25)26-20(21)8-3;1-2/h6-14,24H,1,3H2,2,4-5H3;1-2H3/b16-7-,19-9+;
InChIKeyWUCVGYFXNUOVCS-KCKQYSMMSA-N
MW375.51 g/mol
LogP5.06
Rot. Bonds3

About ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one

ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one (PubChem CID 144886900) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one.

Molecular Properties

Compound Nameethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one
PubChem CID144886900
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Nameethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one
SMILESC=C/C=c1/[nH]c(-c2c(C=C)oc(=O)c3c2C=CC(C)C=C3)c(C)/c1=C/C.CC
InChIInChI=1S/C23H23NO2.C2H6/c1-6-9-19-16(7-2)15(5)22(24-19)21-17-12-10-14(4)11-13-18(17)23(25)26-20(21)8-3;1-2/h6-14,24H,1,3H2,2,4-5H3;1-2H3/b16-7-,19-9+;
InChIKeyWUCVGYFXNUOVCS-KCKQYSMMSA-N
XLogP5.06
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one with MolForge

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Related Compounds

ethane;(4Z,5E)-4-ethylidene-2,3-dimethyl-5-prop-2-enylidene-1H-pyrrole
CID 142460419
(6Z,7Z)-6-ethylidene-3-methyl-7-prop-2-enylidenecyclohepta-1,4-diene
CID 171634183
ethane;(7Z)-3-methyl-6-methylidene-7-prop-2-enylidenecyclohepta-1,4-diene;(3Z)-penta-1,3-diene
CID 142528664
(2E,3Z,4Z,5E)-2,5-di(ethylidene)-3,4-bis(prop-2-enylidene)pyrrolidine
CID 144844231
ethane;(5Z,6E)-5-ethylidene-4-hydroxy-6-prop-2-enylidenepyran-2-one
CID 143080732
ethane;(5Z,6E)-5-ethylidene-6-prop-2-enylidenepyran-2-one
CID 142874632
N-(2-ethenyl-1,6-dimethyl-6H-cyclohepta[b]pyrrol-3-yl)ethanimine
CID 167507213
ethane;(2E,3E)-2-ethylidene-3-prop-2-enylidene-1H-pyridin-4-one
CID 142823520
(6E,7E)-2,3-bis(ethenyl)-6-ethylidene-7-prop-2-enylidene-1,5-dihydro-1,5-naphthyridine-4,8-dione;ethane
CID 143447263
(5Z,6E)-5,6-di(ethylidene)-4-methylpyridin-2-one
CID 139296680
ethane;(4Z,5E)-2-ethyl-4-ethylidene-5-prop-2-enylidene-3-propyl-1H-pyrrole
CID 145484469
5,6-bis(ethenyl)-9-methyl-9H-cyclohepta[a]naphthalene;ethane
CID 144590407

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one?
The IUPAC name of ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one (CID 144886900) is ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one.
What is the SMILES notation for ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one?
The canonical SMILES for ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one is C=C/C=c1/[nH]c(-c2c(C=C)oc(=O)c3c2C=CC(C)C=C3)c(C)/c1=C/C.CC.
What is the InChIKey of ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one?
The InChIKey is WUCVGYFXNUOVCS-KCKQYSMMSA-N. The full InChI is InChI=1S/C23H23NO2.C2H6/c1-6-9-19-16(7-2)15(5)22(24-19)21-17-12-10-14(4)11-13-18(17)23(25)26-20(21)8-3;1-2/h6-14,24H,1,3H2,2,4-5H3;1-2H3/b16-7-,19-9+;.
What are the key properties of ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one?
ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one has a molecular weight of 375.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethenyl-4-[(4Z,5E)-4-ethylidene-3-methyl-5-prop-2-enylidene-1H-pyrrol-2-yl]-7-methyl-7H-cyclohepta[c]pyran-1-one is sourced from PubChem (CID 144886900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).