propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate

C19H19NO3 — CID 170877625

IUPACpropan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2cccc(/C=C\C(N)=O)c2)cc1
InChIInChI=1S/C19H19NO3/c1-13(2)23-19(22)16-9-7-15(8-10-16)17-5-3-4-14(12-17)6-11-18(20)21/h3-13H,1-2H3,(H2,20,21)/b11-6-
InChIKeyYNQZPXUSFAHAOR-WDZFZDKYSA-N
MW309.37 g/mol
LogP3.42
Rot. Bonds5

About propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate

propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate (PubChem CID 170877625) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate
PubChem CID170877625
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namepropan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate
SMILESCC(C)OC(=O)c1ccc(-c2cccc(/C=C\C(N)=O)c2)cc1
InChIInChI=1S/C19H19NO3/c1-13(2)23-19(22)16-9-7-15(8-10-16)17-5-3-4-14(12-17)6-11-18(20)21/h3-13H,1-2H3,(H2,20,21)/b11-6-
InChIKeyYNQZPXUSFAHAOR-WDZFZDKYSA-N
XLogP3.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(4-acetylphenyl)phenyl]prop-2-enamide
CID 170877551
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249
(Z)-3-[3-(3-fluorophenyl)phenyl]prop-2-enamide
CID 170876888
(Z)-3-[4-(3-fluorophenyl)phenyl]prop-2-enamide
CID 170876937
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
propan-2-yl 4-(2-aminophenyl)benzoate
CID 2756356
(4-carbamoylphenyl) 3-(3-phenylphenyl)prop-2-enoate
CID 71896123
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]benzoate
CID 168596926
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
3-[4-[4-(1-methoxyethoxy)phenyl]phenyl]prop-2-enamide
CID 174837362
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate?
The IUPAC name of propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate (CID 170877625) is propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate?
The canonical SMILES for propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate is CC(C)OC(=O)c1ccc(-c2cccc(/C=C\C(N)=O)c2)cc1.
What is the InChIKey of propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate?
The InChIKey is YNQZPXUSFAHAOR-WDZFZDKYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13(2)23-19(22)16-9-7-15(8-10-16)17-5-3-4-14(12-17)6-11-18(20)21/h3-13H,1-2H3,(H2,20,21)/b11-6-.
What are the key properties of propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate?
propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[(Z)-3-amino-3-oxoprop-1-enyl]phenyl]benzoate is sourced from PubChem (CID 170877625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).