(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C19H19NO6 — CID 8829771

IUPAC(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H19NO6/c1-12(2)26-15-7-5-14(6-8-15)17(21)9-4-13-10-16(20(23)24)19(22)18(11-13)25-3/h4-12,22H,1-3H3/b9-4+
InChIKeyFBYNRFVPMGUNSW-RUDMXATFSA-N
MW357.36 g/mol
LogP3.99
Rot. Bonds7

About (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 8829771) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID8829771
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H19NO6/c1-12(2)26-15-7-5-14(6-8-15)17(21)9-4-13-10-16(20(23)24)19(22)18(11-13)25-3/h4-12,22H,1-3H3/b9-4+
InChIKeyFBYNRFVPMGUNSW-RUDMXATFSA-N
XLogP3.99
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.99
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

3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
1-(2,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 5222560
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528838
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
2-[[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 45474526
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 8831965
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6081728

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 8829771) is (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(OC(C)C)cc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is FBYNRFVPMGUNSW-RUDMXATFSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(2)26-15-7-5-14(6-8-15)17(21)9-4-13-10-16(20(23)24)19(22)18(11-13)25-3/h4-12,22H,1-3H3/b9-4+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 357.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8829771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).