butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate

C22H27NO5 — CID 88730079

IUPACbutyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)OCCN=C=O.C=CC(=O)OCCCC
InChIInChI=1S/C15H15NO3.C7H12O2/c1-13(15(18)19-11-10-16-12-17)6-5-9-14-7-3-2-4-8-14;1-3-5-6-9-7(8)4-2/h2-5,7-9H,1,6,10-11H2;4H,2-3,5-6H2,1H3
InChIKeyMBHUMRIIFOBACF-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.04
Rot. Bonds11

About butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate

butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate (PubChem CID 88730079) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
PubChem CID88730079
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namebutyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
SMILESC=C(CC=Cc1ccccc1)C(=O)OCCN=C=O.C=CC(=O)OCCCC
InChIInChI=1S/C15H15NO3.C7H12O2/c1-13(15(18)19-11-10-16-12-17)6-5-9-14-7-3-2-4-8-14;1-3-5-6-9-7(8)4-2/h2-5,7-9H,1,6,10-11H2;4H,2-3,5-6H2,1H3
InChIKeyMBHUMRIIFOBACF-UHFFFAOYSA-N
XLogP4.04
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046
5-butoxycarbonyl-2-methylhexa-2,5-dienoic acid;butyl prop-2-enoate;styrene
CID 70224354
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
ethyl prop-2-enoate;2-methylidene-5-phenylpent-4-enoic acid
CID 67416280
dodecyl 2-methylidene-5-phenylpent-4-enoate;1-ethenylpyridin-1-ium;acetate
CID 67906893
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 173343443
ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
CID 69023467
butyl 4-phenylbut-3-enoate
CID 575894
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
dibutyl hydrogen phosphate;2-isocyanatoethyl prop-2-enoate
CID 174752395
octadecyl 2-methylprop-2-enoate;4-phenylbut-3-enoic acid
CID 174890269

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate?
The IUPAC name of butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate (CID 88730079) is butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate.
What is the SMILES notation for butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate?
The canonical SMILES for butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate is C=C(CC=Cc1ccccc1)C(=O)OCCN=C=O.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate?
The InChIKey is MBHUMRIIFOBACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C7H12O2/c1-13(15(18)19-11-10-16-12-17)6-5-9-14-7-3-2-4-8-14;1-3-5-6-9-7(8)4-2/h2-5,7-9H,1,6,10-11H2;4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate?
butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate has a molecular weight of 385.46 g/mol, XLogP of 4.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate is sourced from PubChem (CID 88730079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).