methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate

C19H18O2 — CID 143108084

IUPACmethyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate
SMILESC=C(CC(C(=O)OC)c1ccccc1)C1=CC=C=CC=C1
InChIInChI=1S/C19H18O2/c1-15(16-10-6-3-4-7-11-16)14-18(19(20)21-2)17-12-8-5-9-13-17/h3,5-13,18H,1,14H2,2H3
InChIKeyLZWYOOYXKFMPSM-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.10
Rot. Bonds5

About methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate

methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate (PubChem CID 143108084) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate
PubChem CID143108084
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate
SMILESC=C(CC(C(=O)OC)c1ccccc1)C1=CC=C=CC=C1
InChIInChI=1S/C19H18O2/c1-15(16-10-6-3-4-7-11-16)14-18(19(20)21-2)17-12-8-5-9-13-17/h3,5-13,18H,1,14H2,2H3
InChIKeyLZWYOOYXKFMPSM-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride
CID 158768943
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316
methyl 2-phenylheptanoate
CID 143443478
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 3-[cyclopropylmethyl(methyl)amino]-2-phenylpropanoate
CID 64566456
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate?
The IUPAC name of methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate (CID 143108084) is methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate.
What is the SMILES notation for methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate?
The canonical SMILES for methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate is C=C(CC(C(=O)OC)c1ccccc1)C1=CC=C=CC=C1.
What is the InChIKey of methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate?
The InChIKey is LZWYOOYXKFMPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-15(16-10-6-3-4-7-11-16)14-18(19(20)21-2)17-12-8-5-9-13-17/h3,5-13,18H,1,14H2,2H3.
What are the key properties of methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate?
methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate has a molecular weight of 278.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate is sourced from PubChem (CID 143108084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).