(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate

C28H38NO3- — CID 18362040

IUPAC(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate
SMILESCCCCCCCCCCCC(=O)c1c(C)cn(Cc2ccc(/C=C/C(=O)[O-])cc2)c1C
InChIInChI=1S/C28H39NO3/c1-4-5-6-7-8-9-10-11-12-13-26(30)28-22(2)20-29(23(28)3)21-25-16-14-24(15-17-25)18-19-27(31)32/h14-20H,4-13,21H2,1-3H3,(H,31,32)/p-1/b19-18+
InChIKeySOUIJKWGRFBQPC-VHEBQXMUSA-M
MW436.62 g/mol
LogP6.02
Rot. Bonds15

About (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate

(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate (PubChem CID 18362040) has the molecular formula C28H38NO3- and a molecular weight of 436.62 g/mol. Its IUPAC name is (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate
PubChem CID18362040
Molecular FormulaC28H38NO3-
Molecular Weight436.62 g/mol
Exact Mass436.29
IUPAC Name(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate
SMILESCCCCCCCCCCCC(=O)c1c(C)cn(Cc2ccc(/C=C/C(=O)[O-])cc2)c1C
InChIInChI=1S/C28H39NO3/c1-4-5-6-7-8-9-10-11-12-13-26(30)28-22(2)20-29(23(28)3)21-25-16-14-24(15-17-25)18-19-27(31)32/h14-20H,4-13,21H2,1-3H3,(H,31,32)/p-1/b19-18+
InChIKeySOUIJKWGRFBQPC-VHEBQXMUSA-M
XLogP6.02
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]octadecan-1-one
CID 10792067
1-(2,4-dimethyl-1-phenylpyrrol-3-yl)dodecan-1-one
CID 57328201
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1,4-dimethyl-3-octanoylpyridin-2-one
CID 150407905
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 14819555
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
CID 5276669
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
2-[1-[(4-methoxyphenyl)methyl]-3,5-dimethyl-4-octadecanoylpyrrol-2-yl]acetic acid
CID 67809088
1-phenylundec-1-en-3-one
CID 3805572

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate (CID 18362040) is (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate is CCCCCCCCCCCC(=O)c1c(C)cn(Cc2ccc(/C=C/C(=O)[O-])cc2)c1C.
What is the InChIKey of (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is SOUIJKWGRFBQPC-VHEBQXMUSA-M. The full InChI is InChI=1S/C28H39NO3/c1-4-5-6-7-8-9-10-11-12-13-26(30)28-22(2)20-29(23(28)3)21-25-16-14-24(15-17-25)18-19-27(31)32/h14-20H,4-13,21H2,1-3H3,(H,31,32)/p-1/b19-18+.
What are the key properties of (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate?
(E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 436.62 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-dodecanoyl-2,4-dimethylpyrrol-1-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 18362040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).