5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol

C38H42N2O5 — CID 168882987

IUPAC5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol
SMILESC=Cc1cc(-c2cc(O)c(C(C)C)c(O)c2)c(OC)cc1N.CCc1ccnc2cc(-c3cc(O)c(C(C)C)c(O)c3)ccc12
InChIInChI=1S/C20H21NO2.C18H21NO3/c1-4-13-7-8-21-17-9-14(5-6-16(13)17)15-10-18(22)20(12(2)3)19(23)11-15;1-5-11-6-13(17(22-4)9-14(11)19)12-7-15(20)18(10(2)3)16(21)8-12/h5-12,22-23H,4H2,1-3H3;5-10,20-21H,1,19H2,2-4H3
InChIKeyUZXUQGFNOTTWTO-UHFFFAOYSA-N
MW606.76 g/mol
LogP9.12
Rot. Bonds7

About 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol

5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol (PubChem CID 168882987) has the molecular formula C38H42N2O5 and a molecular weight of 606.76 g/mol. Its IUPAC name is 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol
PubChem CID168882987
Molecular FormulaC38H42N2O5
Molecular Weight606.76 g/mol
Exact Mass606.31
IUPAC Name5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol
SMILESC=Cc1cc(-c2cc(O)c(C(C)C)c(O)c2)c(OC)cc1N.CCc1ccnc2cc(-c3cc(O)c(C(C)C)c(O)c3)ccc12
InChIInChI=1S/C20H21NO2.C18H21NO3/c1-4-13-7-8-21-17-9-14(5-6-16(13)17)15-10-18(22)20(12(2)3)19(23)11-15;1-5-11-6-13(17(22-4)9-14(11)19)12-7-15(20)18(10(2)3)16(21)8-12/h5-12,22-23H,4H2,1-3H3;5-10,20-21H,1,19H2,2-4H3
InChIKeyUZXUQGFNOTTWTO-UHFFFAOYSA-N
XLogP9.12
TPSA129.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 59.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol with MolForge

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Related Compounds

1-(4-ethylquinolin-7-yl)ethenamine
CID 142584591
2-amino-5-(4-amino-3-methoxyphenyl)phenol
CID 131862396
6-(2-ethyl-4-pyridinyl)-4-methoxyquinoline
CID 71064956
2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
CID 166783450
2-methoxy-5-[7-(trifluoromethyl)quinolin-4-yl]phenol
CID 66558958
3,4-bis(ethenyl)-2-propan-2-ylaniline
CID 144871801
4-[3-methoxy-4-[(sulfamoylamino)methyl]phenyl]-7-(trideuteriomethoxy)quinoline
CID 155099810
1-ethenyl-3-ethoxy-4-methoxy-2-propan-2-yloxybenzene
CID 21125479
2-methoxy-5-[4-[6-(propan-2-yloxymethyl)-3-pyridinyl]quinolin-6-yl]pyridin-3-amine
CID 171768227
2-hydroxy-3-methoxy-5-quinolin-6-ylbenzaldehyde
CID 39225175
1-ethenyl-2-ethoxy-3-methoxybenzene
CID 11629687

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol (CID 168882987) is 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol is C=Cc1cc(-c2cc(O)c(C(C)C)c(O)c2)c(OC)cc1N.CCc1ccnc2cc(-c3cc(O)c(C(C)C)c(O)c3)ccc12.
What is the InChIKey of 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol?
The InChIKey is UZXUQGFNOTTWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2.C18H21NO3/c1-4-13-7-8-21-17-9-14(5-6-16(13)17)15-10-18(22)20(12(2)3)19(23)11-15;1-5-11-6-13(17(22-4)9-14(11)19)12-7-15(20)18(10(2)3)16(21)8-12/h5-12,22-23H,4H2,1-3H3;5-10,20-21H,1,19H2,2-4H3.
What are the key properties of 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol?
5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol has a molecular weight of 606.76 g/mol, XLogP of 9.12, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-ethenyl-2-methoxyphenyl)-2-propan-2-ylbenzene-1,3-diol;5-(4-ethylquinolin-7-yl)-2-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 168882987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).