methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate

C16H15NO3 — CID 42625123

IUPACmethyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cn1cccc1C=O
InChIInChI=1S/C16H15NO3/c1-20-16(19)14(10-13-6-3-2-4-7-13)11-17-9-5-8-15(17)12-18/h2-10,12H,11H2,1H3/b14-10+
InChIKeyATGJVASHGHVDTO-GXDHUFHOSA-N
MW269.30 g/mol
LogP2.56
Rot. Bonds5

About methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate (PubChem CID 42625123) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate
PubChem CID42625123
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Namemethyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cn1cccc1C=O
InChIInChI=1S/C16H15NO3/c1-20-16(19)14(10-13-6-3-2-4-7-13)11-17-9-5-8-15(17)12-18/h2-10,12H,11H2,1H3/b14-10+
InChIKeyATGJVASHGHVDTO-GXDHUFHOSA-N
XLogP2.56
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
CID 11651931
(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid
CID 90423887
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
2-(2-formylpyrrol-1-yl)-N-propan-2-ylacetamide
CID 66408770
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395
methyl 4-[3-(2-formylpyrrol-1-yl)-2-oxopropyl]benzoate
CID 102312964

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate (CID 42625123) is methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)Cn1cccc1C=O.
What is the InChIKey of methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate?
The InChIKey is ATGJVASHGHVDTO-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H15NO3/c1-20-16(19)14(10-13-6-3-2-4-7-13)11-17-9-5-8-15(17)12-18/h2-10,12H,11H2,1H3/b14-10+.
What are the key properties of methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate has a molecular weight of 269.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 42625123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).