phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid

C18H23NO5 — CID 175166884

IUPACphenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)NC(C)C.C=CC(=O)O.C=CC(=O)Oc1ccccc1
InChIInChI=1S/C9H8O2.C6H11NO.C3H4O2/c1-2-9(10)11-8-6-4-3-5-7-8;1-4-6(8)7-5(2)3;1-2-3(4)5/h2-7H,1H2;4-5H,1H2,2-3H3,(H,7,8);2H,1H2,(H,4,5)
InChIKeyFNINSELPCNSCOK-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.73
Rot. Bonds5

About phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid

phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid (PubChem CID 175166884) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid.

Molecular Properties

Compound Namephenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid
PubChem CID175166884
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namephenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)NC(C)C.C=CC(=O)O.C=CC(=O)Oc1ccccc1
InChIInChI=1S/C9H8O2.C6H11NO.C3H4O2/c1-2-9(10)11-8-6-4-3-5-7-8;1-4-6(8)7-5(2)3;1-2-3(4)5/h2-7H,1H2;4-5H,1H2,2-3H3,(H,7,8);2H,1H2,(H,4,5)
InChIKeyFNINSELPCNSCOK-UHFFFAOYSA-N
XLogP2.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
phenyl prop-2-enoate;triphenylene
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CID 101382734
sodium N-propan-2-ylprop-2-enamide
CID 19004870
oxirane;phenyl prop-2-enoate
CID 87443709
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
phenoxybenzene;prop-2-enoic acid
CID 66735010
[4-[[4-anilino-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate
CID 155065684
phenyl N-pent-4-en-2-ylcarbamate
CID 115631343
2-(3-prop-2-enoyloxyphenyl)propanoic acid
CID 142749581
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CID 171777600

Frequently Asked Questions

What is the IUPAC name of phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid?
The IUPAC name of phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid (CID 175166884) is phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid.
What is the SMILES notation for phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid?
The canonical SMILES for phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid is C=CC(=O)NC(C)C.C=CC(=O)O.C=CC(=O)Oc1ccccc1.
What is the InChIKey of phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid?
The InChIKey is FNINSELPCNSCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C6H11NO.C3H4O2/c1-2-9(10)11-8-6-4-3-5-7-8;1-4-6(8)7-5(2)3;1-2-3(4)5/h2-7H,1H2;4-5H,1H2,2-3H3,(H,7,8);2H,1H2,(H,4,5).
What are the key properties of phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid?
phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl prop-2-enoate;N-propan-2-ylprop-2-enamide;prop-2-enoic acid is sourced from PubChem (CID 175166884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).