(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

C20H16N2O5 — CID 19566726

IUPAC(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccn2-c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C20H16N2O5/c1-27-20-12-14(7-9-19(20)24)18(23)10-8-15-6-3-11-21(15)16-4-2-5-17(13-16)22(25)26/h2-13,24H,1H3/b10-8+
InChIKeyFZMSYVYHLXBYQF-CSKARUKUSA-N
MW364.36 g/mol
LogP4.00
Rot. Bonds6

About (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one

(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (PubChem CID 19566726) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
PubChem CID19566726
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cccn2-c2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C20H16N2O5/c1-27-20-12-14(7-9-19(20)24)18(23)10-8-15-6-3-11-21(15)16-4-2-5-17(13-16)22(25)26/h2-13,24H,1H3/b10-8+
InChIKeyFZMSYVYHLXBYQF-CSKARUKUSA-N
XLogP4.00
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-methylpyrazol-4-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19543231
(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561006
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19566784
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970
3-methoxy-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5133184
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 9448567
N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 56823289
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide
CID 135615299
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one (CID 19566726) is (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cccn2-c2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is FZMSYVYHLXBYQF-CSKARUKUSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-27-20-12-14(7-9-19(20)24)18(23)10-8-15-6-3-11-21(15)16-4-2-5-17(13-16)22(25)26/h2-13,24H,1H3/b10-8+.
What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one?
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 364.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19566726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).