(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate

C28H34FN3O5 — CID 144982516

IUPAC(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
SMILESC/C=C\OC.CNC(=O)Nc1cc(C(C)(C)C(=O)OC)c(OC)c(-c2ccc3cc(N)ccc3c2)c1F
InChIInChI=1S/C24H26FN3O4.C4H8O/c1-24(2,22(29)32-5)17-12-18(28-23(30)27-3)20(25)19(21(17)31-4)15-7-6-14-11-16(26)9-8-13(14)10-15;1-3-4-5-2/h6-12H,26H2,1-5H3,(H2,27,28,30);3-4H,1-2H3/b;4-3-
InChIKeyHZSGKWAAZCMXAP-QGAMPUOQSA-N
MW511.59 g/mol
LogP5.61
Rot. Bonds6

About (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate

(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate (PubChem CID 144982516) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
PubChem CID144982516
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Name(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
SMILESC/C=C\OC.CNC(=O)Nc1cc(C(C)(C)C(=O)OC)c(OC)c(-c2ccc3cc(N)ccc3c2)c1F
InChIInChI=1S/C24H26FN3O4.C4H8O/c1-24(2,22(29)32-5)17-12-18(28-23(30)27-3)20(25)19(21(17)31-4)15-7-6-14-11-16(26)9-8-13(14)10-15;1-3-4-5-2/h6-12H,26H2,1-5H3,(H2,27,28,30);3-4H,1-2H3/b;4-3-
InChIKeyHZSGKWAAZCMXAP-QGAMPUOQSA-N
XLogP5.61
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[3,5-Dimethyl-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 138600559
US10851050, Example I-21
CID 138584021
Dasabuvir metabolite M5
CID 25234279
Methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoate
CID 118609260
3-[4-[[[4-[2-(Difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583970
Methyl 2-[5-amino-3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxyphenyl]-2-methylpropanoate
CID 144982457
Methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-(6-methylnaphthalen-2-yl)phenyl]-2-methylpropanoate
CID 144982602
4-[4-[[[4-[2-(Difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 155012477
Methyl 2-[4-[[[4-[2-(difluoromethoxy)phenyl]-3,5-dimethylphenyl]carbamoylamino]methyl]phenyl]acetate
CID 155012478
Methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
CID 144982389
Methyl 2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]phenyl]-2-methylpropanoate
CID 144982472
Methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate
CID 144982517

Frequently Asked Questions

What is the IUPAC name of (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
The IUPAC name of (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate (CID 144982516) is (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate.
What is the SMILES notation for (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
The canonical SMILES for (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate is C/C=C\OC.CNC(=O)Nc1cc(C(C)(C)C(=O)OC)c(OC)c(-c2ccc3cc(N)ccc3c2)c1F.
What is the InChIKey of (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
The InChIKey is HZSGKWAAZCMXAP-QGAMPUOQSA-N. The full InChI is InChI=1S/C24H26FN3O4.C4H8O/c1-24(2,22(29)32-5)17-12-18(28-23(30)27-3)20(25)19(21(17)31-4)15-7-6-14-11-16(26)9-8-13(14)10-15;1-3-4-5-2/h6-12H,26H2,1-5H3,(H2,27,28,30);3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate?
(Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate has a molecular weight of 511.59 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-methoxyprop-1-ene;methyl 2-[3-(6-aminonaphthalen-2-yl)-4-fluoro-2-methoxy-5-(methylcarbamoylamino)phenyl]-2-methylpropanoate is sourced from PubChem (CID 144982516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).