1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

C30H25N3O5 — CID 168806088

IUPAC1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(NCC(O)COc2cccc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C30H25N3O5/c34-24(19-38-29-7-3-6-27-30(29)25-4-1-2-5-26(25)32-27)18-31-22-13-11-21(12-14-22)28(35)17-10-20-8-15-23(16-9-20)33(36)37/h1-17,24,31-32,34H,18-19H2
InChIKeyXIZRYIADDFMCHK-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.98
Rot. Bonds10

About 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one

1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 168806088) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID168806088
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(NCC(O)COc2cccc3[nH]c4ccccc4c23)cc1
InChIInChI=1S/C30H25N3O5/c34-24(19-38-29-7-3-6-27-30(29)25-4-1-2-5-26(25)32-27)18-31-22-13-11-21(12-14-22)28(35)17-10-20-8-15-23(16-9-20)33(36)37/h1-17,24,31-32,34H,18-19H2
InChIKeyXIZRYIADDFMCHK-UHFFFAOYSA-N
XLogP5.98
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.98
H-Bond Donors ≤ 53
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

(2S)-1-naphthalen-1-yloxy-3-(3-nitroanilino)propan-2-ol
CID 785940
1-anilino-3-(4-nitrophenoxy)propan-2-ol
CID 2883975
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(2R)-1-(9H-carbazol-4-yloxy)butan-2-ol
CID 58878130
(E)-3-(4-nitrophenyl)-1-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one
CID 175518649
N-[(Z)-1-naphthalen-1-yl-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787696
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787474
(E)-1-[4-[(2R)-2-hydroxy-3-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 95241953
(E)-1-[4-[(2S)-2-hydroxy-3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-3-phenylprop-2-en-1-one
CID 124767910
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
(E)-N-(2-naphthalen-1-yloxyethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94848384
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 168806088) is 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccc(NCC(O)COc2cccc3[nH]c4ccccc4c23)cc1.
What is the InChIKey of 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is XIZRYIADDFMCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5/c34-24(19-38-29-7-3-6-27-30(29)25-4-1-2-5-26(25)32-27)18-31-22-13-11-21(12-14-22)28(35)17-10-20-8-15-23(16-9-20)33(36)37/h1-17,24,31-32,34H,18-19H2.
What are the key properties of 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one?
1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 507.55 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]phenyl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 168806088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).