[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid

C30H33N3O8 — CID 90159624

IUPAC[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
SMILESCOCCOCCOCCOc1cc(Nc2cc(Oc3ccc(NC(=O)O)c4ccccc34)ccn2)cc(OC)c1
InChIInChI=1S/C30H33N3O8/c1-36-11-12-38-13-14-39-15-16-40-24-18-21(17-23(19-24)37-2)32-29-20-22(9-10-31-29)41-28-8-7-27(33-30(34)35)25-5-3-4-6-26(25)28/h3-10,17-20,33H,11-16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyCLFDTNOASBSERF-UHFFFAOYSA-N
MW563.61 g/mol
LogP5.93
Rot. Bonds16

About [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid

[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid (PubChem CID 90159624) has the molecular formula C30H33N3O8 and a molecular weight of 563.61 g/mol. Its IUPAC name is [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
PubChem CID90159624
Molecular FormulaC30H33N3O8
Molecular Weight563.61 g/mol
Exact Mass563.23
IUPAC Name[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
SMILESCOCCOCCOCCOc1cc(Nc2cc(Oc3ccc(NC(=O)O)c4ccccc34)ccn2)cc(OC)c1
InChIInChI=1S/C30H33N3O8/c1-36-11-12-38-13-14-39-15-16-40-24-18-21(17-23(19-24)37-2)32-29-20-22(9-10-31-29)41-28-8-7-27(33-30(34)35)25-5-3-4-6-26(25)28/h3-10,17-20,33H,11-16H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyCLFDTNOASBSERF-UHFFFAOYSA-N
XLogP5.93
TPSA129.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.61
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-(3,5-dimethoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
CID 122653084
1-(3-tert-butyl-5-dimethylphosphorylphenyl)-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 118168383
2-[2-[2-[3-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
CID 167097077
[4-[[2-[3-ethynyl-5-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
CID 90422157
2-[2-[2-[3-[[4-[4-[(5-tert-butyl-3-ethylsulfonyl-2-methoxyphenyl)carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxy]ethoxy]acetic acid
CID 131984882
2-[2-[3-methoxy-5-[[4-[4-[[2-methoxy-5-(2-methylbutan-2-yl)-3-(methylsulfanylamino)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]phenoxy]ethoxy]acetic acid
CID 167097065
1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[3-[2-(2-cyclopropyloxyethoxy)ethoxy]-5-methoxyanilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 175736986
1-[3-dimethylphosphoryl-5-(6-ethyl-2,5,7-trimethyloctan-2-yl)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 123406644
[4-[[2-[3-cyano-5-(2-morpholin-4-ylethoxy)anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid
CID 118168581
methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]thiophene-3-carboxylate
CID 131984907
1-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-3-[4-[[2-[3-methoxy-5-[2-[2-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methoxy]ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 167096994
tert-butyl N-[4-[[2-(3-carbamoyl-5-methoxyanilino)-4-pyridinyl]oxy]naphthalen-1-yl]carbamate
CID 140750477

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?
The IUPAC name of [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid (CID 90159624) is [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?
The canonical SMILES for [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid is COCCOCCOCCOc1cc(Nc2cc(Oc3ccc(NC(=O)O)c4ccccc34)ccn2)cc(OC)c1.
What is the InChIKey of [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?
The InChIKey is CLFDTNOASBSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O8/c1-36-11-12-38-13-14-39-15-16-40-24-18-21(17-23(19-24)37-2)32-29-20-22(9-10-31-29)41-28-8-7-27(33-30(34)35)25-5-3-4-6-26(25)28/h3-10,17-20,33H,11-16H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid?
[4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid has a molecular weight of 563.61 g/mol, XLogP of 5.93, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 90159624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).