3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

C29H30N2O6S — CID 3934228

IUPAC3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(Oc2ccc(C=CC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H30N2O6S/c1-29(2,3)23-10-12-24(13-11-23)37-28-17-7-21(20-26(28)31(33)34)6-16-27(32)22-8-14-25(15-9-22)38(35,36)30-18-4-5-19-30/h6-17,20H,4-5,18-19H2,1-3H3
InChIKeyHCVZFBVZSANFCP-UHFFFAOYSA-N
MW534.63 g/mol
LogP6.37
Rot. Bonds8

About 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one

3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (PubChem CID 3934228) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
PubChem CID3934228
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC Name3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(Oc2ccc(C=CC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C29H30N2O6S/c1-29(2,3)23-10-12-24(13-11-23)37-28-17-7-21(20-26(28)31(33)34)6-16-27(32)22-8-14-25(15-9-22)38(35,36)30-18-4-5-19-30/h6-17,20H,4-5,18-19H2,1-3H3
InChIKeyHCVZFBVZSANFCP-UHFFFAOYSA-N
XLogP6.37
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
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-[4-(azepan-1-ylsulfonyl)phenyl]-3-[4-(dimethylamino)-3-nitrophenyl]prop-2-en-1-one
CID 6218913
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-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 4005175
1-[4-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)phenyl]piperazin-1-yl]ethanone
CID 4787195
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 6215435
1-[4-(difluoromethoxy)phenyl]-3-[4-(4-fluorophenoxy)-3-nitrophenyl]prop-2-en-1-one
CID 4845008
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
3-(4-bromophenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 5107196
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one (CID 3934228) is 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is CC(C)(C)c1ccc(Oc2ccc(C=CC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
The InChIKey is HCVZFBVZSANFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-29(2,3)23-10-12-24(13-11-23)37-28-17-7-21(20-26(28)31(33)34)6-16-27(32)22-8-14-25(15-9-22)38(35,36)30-18-4-5-19-30/h6-17,20H,4-5,18-19H2,1-3H3.
What are the key properties of 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one?
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one has a molecular weight of 534.63 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3934228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).