(E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one

C18H19IO2 — CID 15896337

IUPAC(E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one
SMILESC#CC(=O)/C=C/c1ccc(OC)cc1CC/C=C\CCI
InChIInChI=1S/C18H19IO2/c1-3-17(20)11-9-15-10-12-18(21-2)14-16(15)8-6-4-5-7-13-19/h1,4-5,9-12,14H,6-8,13H2,2H3/b5-4-,11-9+
InChIKeyDPADUBDPEOSQIN-JHGYFVHDSA-N
MW394.25 g/mol
LogP4.22
Rot. Bonds8

About (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one

(E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one (PubChem CID 15896337) has the molecular formula C18H19IO2 and a molecular weight of 394.25 g/mol. Its IUPAC name is (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one.

Molecular Properties

Compound Name(E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one
PubChem CID15896337
Molecular FormulaC18H19IO2
Molecular Weight394.25 g/mol
Exact Mass394.04
IUPAC Name(E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one
SMILESC#CC(=O)/C=C/c1ccc(OC)cc1CC/C=C\CCI
InChIInChI=1S/C18H19IO2/c1-3-17(20)11-9-15-10-12-18(21-2)14-16(15)8-6-4-5-7-13-19/h1,4-5,9-12,14H,6-8,13H2,2H3/b5-4-,11-9+
InChIKeyDPADUBDPEOSQIN-JHGYFVHDSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one
CID 157487353
1-ethenyl-2-(3-iodopropyl)-4-methoxybenzene
CID 66808178
1-[(E)-6-iodohex-3-enyl]-4-methoxybenzene
CID 23455715
3-[2-(ethylsulfanylmethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 77065362
3-[4-methoxy-2-(propylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77065394
2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxyphenyl]acetic acid
CID 102170407
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
[5-methoxy-2-[(E)-pent-1-enyl]phenyl]methanol
CID 10608356
(E)-3-[4-methoxy-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983306
2-ethyl-4-methoxy-1-[(Z)-pent-3-enyl]benzene
CID 83941597
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465
1-[2-[2-(4-fluorophenyl)ethenyl]-5-methoxyphenyl]propan-2-one
CID 67935753

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one?
The IUPAC name of (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one (CID 15896337) is (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one.
What is the SMILES notation for (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one?
The canonical SMILES for (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one is C#CC(=O)/C=C/c1ccc(OC)cc1CC/C=C\CCI.
What is the InChIKey of (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one?
The InChIKey is DPADUBDPEOSQIN-JHGYFVHDSA-N. The full InChI is InChI=1S/C18H19IO2/c1-3-17(20)11-9-15-10-12-18(21-2)14-16(15)8-6-4-5-7-13-19/h1,4-5,9-12,14H,6-8,13H2,2H3/b5-4-,11-9+.
What are the key properties of (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one?
(E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one has a molecular weight of 394.25 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(Z)-6-iodohex-3-enyl]-4-methoxyphenyl]pent-1-en-4-yn-3-one is sourced from PubChem (CID 15896337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).