2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid

C50H70N3O6+ — CID 173134541

IUPAC2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)[N+]1(CCOc2cc3nccc(Oc4ccc(Nc5ccc(C(C)(C)C)cc5)cc4)c3cc2OC)CCOCC1
InChIInChI=1S/C50H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(49(54)55)53(31-34-57-35-32-53)33-36-58-48-38-44-43(37-47(48)56-5)46(29-30-51-44)59-42-27-25-41(26-28-42)52-40-23-21-39(22-24-40)50(2,3)4/h13-14,21-30,37-38,45,52H,6-12,15-20,31-36H2,1-5H3/p+1
InChIKeyWPQKKFWCYZMLOM-UHFFFAOYSA-O
MW809.12 g/mol
LogP12.40
Rot. Bonds25

About 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid

2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid (PubChem CID 173134541) has the molecular formula C50H70N3O6+ and a molecular weight of 809.12 g/mol. Its IUPAC name is 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid
PubChem CID173134541
Molecular FormulaC50H70N3O6+
Molecular Weight809.12 g/mol
Exact Mass808.53
IUPAC Name2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)[N+]1(CCOc2cc3nccc(Oc4ccc(Nc5ccc(C(C)(C)C)cc5)cc4)c3cc2OC)CCOCC1
InChIInChI=1S/C50H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(49(54)55)53(31-34-57-35-32-53)33-36-58-48-38-44-43(37-47(48)56-5)46(29-30-51-44)59-42-27-25-41(26-28-42)52-40-23-21-39(22-24-40)50(2,3)4/h13-14,21-30,37-38,45,52H,6-12,15-20,31-36H2,1-5H3/p+1
InChIKeyWPQKKFWCYZMLOM-UHFFFAOYSA-O
XLogP12.40
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.12
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxy-3-(1-methyl-5H-1,4-diazepin-4-yl)propan-2-ol
CID 69054348
1-(azepan-1-yl)-3-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxypropan-2-ol
CID 23022649
2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
CID 67264759
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-(3,3-dimethylbutyl)-3-[4-[6-methoxy-7-(4-morpholin-4-ylbutoxy)quinolin-4-yl]oxyphenyl]urea
CID 23022711
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-4-phenylaniline
CID 23022656
N-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-3-fluorophenyl]formamide
CID 155184797
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea
CID 10348434
(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid
CID 162552435
N-[4-[7-[3-(3,5-dimethylpiperidin-1-yl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-4-propan-2-ylaniline;ethane
CID 142235056

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
The IUPAC name of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid (CID 173134541) is 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid.
What is the SMILES notation for 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
The canonical SMILES for 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(C(=O)O)[N+]1(CCOc2cc3nccc(Oc4ccc(Nc5ccc(C(C)(C)C)cc5)cc4)c3cc2OC)CCOCC1.
What is the InChIKey of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
The InChIKey is WPQKKFWCYZMLOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69N3O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-45(49(54)55)53(31-34-57-35-32-53)33-36-58-48-38-44-43(37-47(48)56-5)46(29-30-51-44)59-42-27-25-41(26-28-42)52-40-23-21-39(22-24-40)50(2,3)4/h13-14,21-30,37-38,45,52H,6-12,15-20,31-36H2,1-5H3/p+1.
What are the key properties of 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid?
2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid has a molecular weight of 809.12 g/mol, XLogP of 12.40, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[4-(4-tert-butylanilino)phenoxy]-6-methoxyquinolin-7-yl]oxyethyl]morpholin-4-ium-4-yl]octadec-9-enoic acid is sourced from PubChem (CID 173134541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).