methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate

C30H30Cl2N2O7 — CID 68641059

IUPACmethyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
SMILESCCCCOC(=O)NC(Cc1ccc2c(c1)NC(=O)[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC
InChIInChI=1S/C30H30Cl2N2O7/c1-3-4-13-39-30(37)34-25(29(36)38-2)16-18-6-12-26-24(15-18)33-28(35)27(41-26)20-7-9-21(10-8-20)40-17-19-5-11-22(31)23(32)14-19/h5-12,14-15,25,27H,3-4,13,16-17H2,1-2H3,(H,33,35)(H,34,37)/t25?,27-/m0/s1
InChIKeyVOCKCEFOADZDQA-GPNIZQGCSA-N
MW601.48 g/mol
LogP6.26
Rot. Bonds11

About methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate

methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate (PubChem CID 68641059) has the molecular formula C30H30Cl2N2O7 and a molecular weight of 601.48 g/mol. Its IUPAC name is methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
PubChem CID68641059
Molecular FormulaC30H30Cl2N2O7
Molecular Weight601.48 g/mol
Exact Mass600.14
IUPAC Namemethyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate
SMILESCCCCOC(=O)NC(Cc1ccc2c(c1)NC(=O)[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC
InChIInChI=1S/C30H30Cl2N2O7/c1-3-4-13-39-30(37)34-25(29(36)38-2)16-18-6-12-26-24(15-18)33-28(35)27(41-26)20-7-9-21(10-8-20)40-17-19-5-11-22(31)23(32)14-19/h5-12,14-15,25,27H,3-4,13,16-17H2,1-2H3,(H,33,35)(H,34,37)/t25?,27-/m0/s1
InChIKeyVOCKCEFOADZDQA-GPNIZQGCSA-N
XLogP6.26
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.48
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?
The IUPAC name of methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate (CID 68641059) is methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate.
What is the SMILES notation for methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?
The canonical SMILES for methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate is CCCCOC(=O)NC(Cc1ccc2c(c1)NC(=O)[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)cc1)O2)C(=O)OC.
What is the InChIKey of methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?
The InChIKey is VOCKCEFOADZDQA-GPNIZQGCSA-N. The full InChI is InChI=1S/C30H30Cl2N2O7/c1-3-4-13-39-30(37)34-25(29(36)38-2)16-18-6-12-26-24(15-18)33-28(35)27(41-26)20-7-9-21(10-8-20)40-17-19-5-11-22(31)23(32)14-19/h5-12,14-15,25,27H,3-4,13,16-17H2,1-2H3,(H,33,35)(H,34,37)/t25?,27-/m0/s1.
What are the key properties of methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate?
methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate has a molecular weight of 601.48 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butoxycarbonylamino)-3-[(2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-4H-1,4-benzoxazin-6-yl]propanoate is sourced from PubChem (CID 68641059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).