[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

C41H45NO11 — CID 122178628

IUPAC[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H45NO11/c1-41(2,3)53-40(45)42-30(20-25-13-16-29(17-14-25)50-23-26-11-9-8-10-12-26)39(44)52-32-21-27(15-18-31(32)46-4)19-28-24-51-33-22-34(47-5)37(48-6)38(49-7)35(33)36(28)43/h8-18,21-22,28,30H,19-20,23-24H2,1-7H3,(H,42,45)/t28?,30-/m0/s1
InChIKeyISJHHJHYFYWFDW-TXDWVUBVSA-N
MW727.81 g/mol
LogP6.78
Rot. Bonds14

About [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 122178628) has the molecular formula C41H45NO11 and a molecular weight of 727.81 g/mol. Its IUPAC name is [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID122178628
Molecular FormulaC41H45NO11
Molecular Weight727.81 g/mol
Exact Mass727.30
IUPAC Name[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H45NO11/c1-41(2,3)53-40(45)42-30(20-25-13-16-29(17-14-25)50-23-26-11-9-8-10-12-26)39(44)52-32-21-27(15-18-31(32)46-4)19-28-24-51-33-22-34(47-5)37(48-6)38(49-7)35(33)36(28)43/h8-18,21-22,28,30H,19-20,23-24H2,1-7H3,(H,42,45)/t28?,30-/m0/s1
InChIKeyISJHHJHYFYWFDW-TXDWVUBVSA-N
XLogP6.78
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.81
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate (CID 122178628) is [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is ISJHHJHYFYWFDW-TXDWVUBVSA-N. The full InChI is InChI=1S/C41H45NO11/c1-41(2,3)53-40(45)42-30(20-25-13-16-29(17-14-25)50-23-26-11-9-8-10-12-26)39(44)52-32-21-27(15-18-31(32)46-4)19-28-24-51-33-22-34(47-5)37(48-6)38(49-7)35(33)36(28)43/h8-18,21-22,28,30H,19-20,23-24H2,1-7H3,(H,42,45)/t28?,30-/m0/s1.
What are the key properties of [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate?
[2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 727.81 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(5,6,7-trimethoxy-4-oxo-2,3-dihydrochromen-3-yl)methyl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 122178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).