(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

C22H28O4 — CID 21137883

IUPAC(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCCCCC1C=C(/C=C/C(C)=C/C(=O)O)c2cc(OC)ccc2OC1
InChIInChI=1S/C22H28O4/c1-4-5-6-7-17-13-18(9-8-16(2)12-22(23)24)20-14-19(25-3)10-11-21(20)26-15-17/h8-14,17H,4-7,15H2,1-3H3,(H,23,24)/b9-8+,16-12+
InChIKeyMMKZDLZSMVQSGJ-LFZNACJFSA-N
MW356.46 g/mol
LogP5.25
Rot. Bonds8

About (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 21137883) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID21137883
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCCCCC1C=C(/C=C/C(C)=C/C(=O)O)c2cc(OC)ccc2OC1
InChIInChI=1S/C22H28O4/c1-4-5-6-7-17-13-18(9-8-16(2)12-22(23)24)20-14-19(25-3)10-11-21(20)26-15-17/h8-14,17H,4-7,15H2,1-3H3,(H,23,24)/b9-8+,16-12+
InChIKeyMMKZDLZSMVQSGJ-LFZNACJFSA-N
XLogP5.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 21137878
(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one
CID 11566108
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(2E,4E)-5-(6-methoxy-2,2-dimethylthiochromen-4-yl)-3-methylpenta-2,4-dienoic acid
CID 59077156
5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 72824849
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
3-methyl-5-(2-nonyl-2H-chromen-3-yl)penta-2,4-dienoic acid
CID 72957807
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
ethyl (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzothiepin-5-yl)-3-methylpenta-2,4-dienoate
CID 21137925
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652
(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid
CID 139839434

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (CID 21137883) is (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is CCCCCC1C=C(/C=C/C(C)=C/C(=O)O)c2cc(OC)ccc2OC1.
What is the InChIKey of (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is MMKZDLZSMVQSGJ-LFZNACJFSA-N. The full InChI is InChI=1S/C22H28O4/c1-4-5-6-7-17-13-18(9-8-16(2)12-22(23)24)20-14-19(25-3)10-11-21(20)26-15-17/h8-14,17H,4-7,15H2,1-3H3,(H,23,24)/b9-8+,16-12+.
What are the key properties of (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 356.46 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 21137883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).