CID 158363316

C48H51BN2NaO12 — CID 158363316

IUPAC—
SMILESCOc1ccc(COC(=O)CC(C2=NOCC2)c2ccc(OCc3ccc(OC)cc3)cc2)cc1.COc1ccc(COc2ccc(C(CC(=O)O)C3=NOCC3)cc2)cc1.[B].[Na+].[OH-]
InChIInChI=1S/C28H29NO6.C20H21NO5.B.Na.H2O/c1-31-23-9-3-20(4-10-23)18-33-25-13-7-22(8-14-25)26(27-15-16-35-29-27)17-28(30)34-19-21-5-11-24(32-2)12-6-21;1-24-16-6-2-14(3-7-16)13-25-17-8-4-15(5-9-17)18(12-20(22)23)19-10-11-26-21-19;;;/h3-14,26H,15-19H2,1-2H3;2-9,18H,10-13H2,1H3,(H,22,23);;;1H2/q;;;+1;/p-1
InChIKeyBXZQZHFSQFOESG-UHFFFAOYSA-M
MW881.74 g/mol
LogP5.33
Rot. Bonds19

About CID 158363316

CID 158363316 (PubChem CID 158363316) has the molecular formula C48H51BN2NaO12 and a molecular weight of 881.74 g/mol.

Molecular Properties

Compound NameCID 158363316
PubChem CID158363316
Molecular FormulaC48H51BN2NaO12
Molecular Weight881.74 g/mol
Exact Mass881.34
IUPAC Name—
SMILESCOc1ccc(COC(=O)CC(C2=NOCC2)c2ccc(OCc3ccc(OC)cc3)cc2)cc1.COc1ccc(COc2ccc(C(CC(=O)O)C3=NOCC3)cc2)cc1.[B].[Na+].[OH-]
InChIInChI=1S/C28H29NO6.C20H21NO5.B.Na.H2O/c1-31-23-9-3-20(4-10-23)18-33-25-13-7-22(8-14-25)26(27-15-16-35-29-27)17-28(30)34-19-21-5-11-24(32-2)12-6-21;1-24-16-6-2-14(3-7-16)13-25-17-8-4-15(5-9-17)18(12-20(22)23)19-10-11-26-21-19;;;/h3-14,26H,15-19H2,1-2H3;2-9,18H,10-13H2,1H3,(H,22,23);;;1H2/q;;;+1;/p-1
InChIKeyBXZQZHFSQFOESG-UHFFFAOYSA-M
XLogP5.33
TPSA182.93 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.74
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
CID 67330585
ethyl 3-(4-hydroxyphenyl)-3-(1,2-oxazol-3-yl)propanoate;methane;(4-methoxyphenyl)methyl 3-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 162128873
(3S)-3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 89291690
3-(4,5-dihydro-1,2-oxazol-3-yl)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 89291684
4-[(4-methoxyphenyl)methoxy]pyridine
CID 54365889
3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid
CID 12763322
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
cyclopropyl-[4-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 6482546
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
7-[[4-[(4-methoxyphenyl)methoxy]phenyl]-pyridin-4-ylmethoxy]-2,3-dihydrochromen-4-one
CID 156870991
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038

Frequently Asked Questions

What is the IUPAC name of CID 158363316?
The IUPAC name of CID 158363316 (CID 158363316) is not available.
What is the SMILES notation for CID 158363316?
The canonical SMILES for CID 158363316 is COc1ccc(COC(=O)CC(C2=NOCC2)c2ccc(OCc3ccc(OC)cc3)cc2)cc1.COc1ccc(COc2ccc(C(CC(=O)O)C3=NOCC3)cc2)cc1.[B].[Na+].[OH-].
What is the InChIKey of CID 158363316?
The InChIKey is BXZQZHFSQFOESG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29NO6.C20H21NO5.B.Na.H2O/c1-31-23-9-3-20(4-10-23)18-33-25-13-7-22(8-14-25)26(27-15-16-35-29-27)17-28(30)34-19-21-5-11-24(32-2)12-6-21;1-24-16-6-2-14(3-7-16)13-25-17-8-4-15(5-9-17)18(12-20(22)23)19-10-11-26-21-19;;;/h3-14,26H,15-19H2,1-2H3;2-9,18H,10-13H2,1H3,(H,22,23);;;1H2/q;;;+1;/p-1.
What are the key properties of CID 158363316?
CID 158363316 has a molecular weight of 881.74 g/mol, XLogP of 5.33, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158363316 is sourced from PubChem (CID 158363316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).