methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate

C30H32N2O7 — CID 139881907

IUPACmethyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(OCC3(C)CCc4c(C)c(OC(C)=O)c(C)c(C)c4O3)cc2)nc1
InChIInChI=1S/C30H32N2O7/c1-17-18(2)27-24(19(3)26(17)38-20(4)33)13-14-30(5,39-27)16-37-23-10-8-22(9-11-23)32-28(34)25-12-7-21(15-31-25)29(35)36-6/h7-12,15H,13-14,16H2,1-6H3,(H,32,34)
InChIKeyPUBHDVLVYCPBLE-UHFFFAOYSA-N
MW532.59 g/mol
LogP5.13
Rot. Bonds7

About methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 139881907) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID139881907
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Namemethyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(OCC3(C)CCc4c(C)c(OC(C)=O)c(C)c(C)c4O3)cc2)nc1
InChIInChI=1S/C30H32N2O7/c1-17-18(2)27-24(19(3)26(17)38-20(4)33)13-14-30(5,39-27)16-37-23-10-8-22(9-11-23)32-28(34)25-12-7-21(15-31-25)29(35)36-6/h7-12,15H,13-14,16H2,1-6H3,(H,32,34)
InChIKeyPUBHDVLVYCPBLE-UHFFFAOYSA-N
XLogP5.13
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate with MolForge

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Related Compounds

[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881971
[2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
CID 139881973
[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-4-oxo-3H-chromen-6-yl] acetate
CID 139881931
[2-[2-(2,6-dimethylanilino)-2-sulfanylideneethyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139645257
[2-[[4-[(2,6-ditert-butyl-4-hydroxybenzoyl)amino]phenoxy]methyl]-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-6-yl] acetate
CID 85047495
N-[4-[[2,5,7,8-tetramethyl-4-oxo-6-(pyridine-3-carbonylamino)-3H-chromen-2-yl]methoxy]phenyl]pyridine-3-carboxamide
CID 139881932
[2-(benzenesulfinylmethyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 134872787
[2-[(N-butylanilino)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 19024037
methyl 6-[(3,4-dimethylphenyl)carbamoyl]pyridine-3-carboxylate
CID 31695014
2-N,5-N-bis(4-ethoxyphenyl)pyridine-2,5-dicarboxamide
CID 3252781
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
CID 57403587
[2,5,7,8-tetramethyl-2-[2-[(2-methylquinolin-4-yl)amino]-2-sulfanylideneethyl]-3,4-dihydrochromen-6-yl] acetate
CID 139645273

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate (CID 139881907) is methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(OCC3(C)CCc4c(C)c(OC(C)=O)c(C)c(C)c4O3)cc2)nc1.
What is the InChIKey of methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is PUBHDVLVYCPBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-17-18(2)27-24(19(3)26(17)38-20(4)33)13-14-30(5,39-27)16-37-23-10-8-22(9-11-23)32-28(34)25-12-7-21(15-31-25)29(35)36-6/h7-12,15H,13-14,16H2,1-6H3,(H,32,34).
What are the key properties of methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 139881907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).