3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

C23H20ClNO4S — CID 4005175

IUPAC3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(Oc2ccc(C=CC(=O)c3ccc(Cl)s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H20ClNO4S/c1-23(2,3)16-6-8-17(9-7-16)29-20-11-5-15(14-18(20)25(27)28)4-10-19(26)21-12-13-22(24)30-21/h4-14H,1-3H3
InChIKeyIDXBJYKPXRESGX-UHFFFAOYSA-N
MW441.94 g/mol
LogP7.30
Rot. Bonds6

About 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 4005175) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID4005175
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Name3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(Oc2ccc(C=CC(=O)c3ccc(Cl)s3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H20ClNO4S/c1-23(2,3)16-6-8-17(9-7-16)29-20-11-5-15(14-18(20)25(27)28)4-10-19(26)21-12-13-22(24)30-21/h4-14H,1-3H3
InChIKeyIDXBJYKPXRESGX-UHFFFAOYSA-N
XLogP7.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4000036
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3934228
(E)-1-(5-chlorothiophen-2-yl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19555255
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
(E)-1-(5-chlorothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 6214450
(E)-3-[4-(3-chlorophenoxy)-3-nitrophenyl]prop-2-enoic acid
CID 5399154
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 4845008
2-[2-[4-(4-tert-butylphenoxy)-3-nitrophenyl]ethenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazole
CID 4001095
(E)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543628
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
N-[[4-(4-chlorophenoxy)-3-nitrophenyl]methylidene]hydroxylamine
CID 1476960

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 4005175) is 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is CC(C)(C)c1ccc(Oc2ccc(C=CC(=O)c3ccc(Cl)s3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is IDXBJYKPXRESGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c1-23(2,3)16-6-8-17(9-7-16)29-20-11-5-15(14-18(20)25(27)28)4-10-19(26)21-12-13-22(24)30-21/h4-14H,1-3H3.
What are the key properties of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 441.94 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 4005175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).