4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene

C30H28O5 — CID 167266762

IUPAC4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene
SMILESC#CCOC(=C)/C=C(OCC#C)\C(=C(/C)OCC#C)C(C)c1ccc(OCC#C)c(OCC#C)c1
InChIInChI=1S/C30H28O5/c1-9-16-31-23(6)21-29(35-20-13-5)30(25(8)32-17-10-2)24(7)26-14-15-27(33-18-11-3)28(22-26)34-19-12-4/h1-5,14-15,21-22,24H,6,16-20H2,7-8H3/b29-21+,30-25+
InChIKeyISCWLGZVZZVPAM-LHIQKNTASA-N
MW468.55 g/mol
LogP4.44
Rot. Bonds14

About 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene

4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene (PubChem CID 167266762) has the molecular formula C30H28O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene.

Molecular Properties

Compound Name4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene
PubChem CID167266762
Molecular FormulaC30H28O5
Molecular Weight468.55 g/mol
Exact Mass468.19
IUPAC Name4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene
SMILESC#CCOC(=C)/C=C(OCC#C)\C(=C(/C)OCC#C)C(C)c1ccc(OCC#C)c(OCC#C)c1
InChIInChI=1S/C30H28O5/c1-9-16-31-23(6)21-29(35-20-13-5)30(25(8)32-17-10-2)24(7)26-14-15-27(33-18-11-3)28(22-26)34-19-12-4/h1-5,14-15,21-22,24H,6,16-20H2,7-8H3/b29-21+,30-25+
InChIKeyISCWLGZVZZVPAM-LHIQKNTASA-N
XLogP4.44
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene with MolForge

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Related Compounds

2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride
CID 153401304
2-[3,4-bis(prop-2-ynoxy)phenyl]-2-prop-2-ynoxyethanamine
CID 146368815
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
ethyl 2-bromo-3-(3-methoxy-4-prop-2-ynoxyphenyl)-3-prop-2-ynoxypropanoate
CID 11710961
[1-[3,4-bis(prop-2-ynoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] tert-butyl carbonate
CID 146356140
(1R)-1-(4-fluoro-2-prop-2-ynoxyphenyl)ethanol
CID 63365914
1-(3,4-diethoxyphenyl)prop-2-ynylhydrazine
CID 105315456
3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-[(4-methylphenyl)methyl]butanamide
CID 58655144
1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60880342
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
1-(3-methoxy-4-prop-2-ynoxyphenyl)butan-2-amine;hydrochloride
CID 170889669
2-methoxy-4-[(Z)-4-(3-methoxy-4-prop-2-ynoxyphenyl)but-2-enyl]-1-prop-2-ynoxybenzene
CID 155770275

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene?
The IUPAC name of 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene (CID 167266762) is 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene.
What is the SMILES notation for 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene?
The canonical SMILES for 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene is C#CCOC(=C)/C=C(OCC#C)\C(=C(/C)OCC#C)C(C)c1ccc(OCC#C)c(OCC#C)c1.
What is the InChIKey of 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene?
The InChIKey is ISCWLGZVZZVPAM-LHIQKNTASA-N. The full InChI is InChI=1S/C30H28O5/c1-9-16-31-23(6)21-29(35-20-13-5)30(25(8)32-17-10-2)24(7)26-14-15-27(33-18-11-3)28(22-26)34-19-12-4/h1-5,14-15,21-22,24H,6,16-20H2,7-8H3/b29-21+,30-25+.
What are the key properties of 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene?
4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene has a molecular weight of 468.55 g/mol, XLogP of 4.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,4E)-4,6-bis(prop-2-ynoxy)-3-(1-prop-2-ynoxyethylidene)hepta-4,6-dien-2-yl]-1,2-bis(prop-2-ynoxy)benzene is sourced from PubChem (CID 167266762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).