ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate

C18H19ClO2 — CID 155034421

IUPACethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate
SMILESC=C(/C=C(C)/C=C(Cl)\C=C/C(=O)OCC)c1ccccc1
InChIInChI=1S/C18H19ClO2/c1-4-21-18(20)11-10-17(19)13-14(2)12-15(3)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3/b11-10-,14-12+,17-13+
InChIKeyXHQPZEFXWVRZOH-BQPPLKKUSA-N
MW302.80 g/mol
LogP4.89
Rot. Bonds6

About ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate

ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate (PubChem CID 155034421) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate
PubChem CID155034421
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Nameethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate
SMILESC=C(/C=C(C)/C=C(Cl)\C=C/C(=O)OCC)c1ccccc1
InChIInChI=1S/C18H19ClO2/c1-4-21-18(20)11-10-17(19)13-14(2)12-15(3)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3/b11-10-,14-12+,17-13+
InChIKeyXHQPZEFXWVRZOH-BQPPLKKUSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057
diethyl (E,4Z)-4-(1-phenylethylidene)pent-2-enedioate
CID 164511312
ethyl (E,4Z)-4-(benzenesulfonylimino)-4-phenylbut-2-enoate
CID 177392982
4-O-(1-acetyloxy-1,3-dioxo-3-phenylpropan-2-yl) 1-O-ethyl but-2-enedioate
CID 173141247
ethyl (2E,4E)-4-(benzenesulfonyl)-6-oxo-6-phenylhexa-2,4-dienoate
CID 102579345
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl (Z)-4-(dichloroamino)-4-oxo-3-phenylbut-2-enoate
CID 139808760
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate (CID 155034421) is ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate is C=C(/C=C(C)/C=C(Cl)\C=C/C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate?
The InChIKey is XHQPZEFXWVRZOH-BQPPLKKUSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-4-21-18(20)11-10-17(19)13-14(2)12-15(3)16-8-6-5-7-9-16/h5-13H,3-4H2,1-2H3/b11-10-,14-12+,17-13+.
What are the key properties of ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate?
ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate has a molecular weight of 302.80 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6E)-4-chloro-6-methyl-8-phenylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 155034421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).