CID 157452976

C40H39BClN4O15 — CID 157452976

IUPAC—
SMILESC.C=CC(=O)Cl.C=CC(=O)Oc1cccc(OC(=O)NCNC(=O)Oc2cccc(OC(=O)C=C)c2)c1.O=C(NCNC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1.[B]
InChIInChI=1S/C21H18N2O8.C15H14N2O6.C3H3ClO.CH4.B/c1-3-18(24)28-14-7-5-9-16(11-14)30-20(26)22-13-23-21(27)31-17-10-6-8-15(12-17)29-19(25)4-2;18-10-3-1-5-12(7-10)22-14(20)16-9-17-15(21)23-13-6-2-4-11(19)8-13;1-2-3(4)5;;/h3-12H,1-2,13H2,(H,22,26)(H,23,27);1-8,18-19H,9H2,(H,16,20)(H,17,21);2H,1H2;1H4;
InChIKeyNSSRQVAGZYDOQE-UHFFFAOYSA-N
MW862.03 g/mol
LogP5.83
Rot. Bonds13

About CID 157452976

CID 157452976 (PubChem CID 157452976) has the molecular formula C40H39BClN4O15 and a molecular weight of 862.03 g/mol.

Molecular Properties

Compound NameCID 157452976
PubChem CID157452976
Molecular FormulaC40H39BClN4O15
Molecular Weight862.03 g/mol
Exact Mass861.22
IUPAC Name—
SMILESC.C=CC(=O)Cl.C=CC(=O)Oc1cccc(OC(=O)NCNC(=O)Oc2cccc(OC(=O)C=C)c2)c1.O=C(NCNC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1.[B]
InChIInChI=1S/C21H18N2O8.C15H14N2O6.C3H3ClO.CH4.B/c1-3-18(24)28-14-7-5-9-16(11-14)30-20(26)22-13-23-21(27)31-17-10-6-8-15(12-17)29-19(25)4-2;18-10-3-1-5-12(7-10)22-14(20)16-9-17-15(21)23-13-6-2-4-11(19)8-13;1-2-3(4)5;;/h3-12H,1-2,13H2,(H,22,26)(H,23,27);1-8,18-19H,9H2,(H,16,20)(H,17,21);2H,1H2;1H4;
InChIKeyNSSRQVAGZYDOQE-UHFFFAOYSA-N
XLogP5.83
TPSA263.45 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500862.03
LogP ≤ 55.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-carbonochloridoyloxyphenyl) prop-2-enoate
CID 174628554
3-(3-hydroxyphenyl)phenol;[3-(3-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160578050
(3-hydroxyphenyl) N-(cyanomethyl)carbamate
CID 112708821
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
CID 91692780
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-hydroxyphenyl) 2-oxoacetate
CID 174444543
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
2-(3-hydroxyphenoxy)ethyl prop-2-enoate
CID 57126182
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-fluorophenyl) prop-2-enoate
CID 21098293
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
(3-methylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83820443

Frequently Asked Questions

What is the IUPAC name of CID 157452976?
The IUPAC name of CID 157452976 (CID 157452976) is not available.
What is the SMILES notation for CID 157452976?
The canonical SMILES for CID 157452976 is C.C=CC(=O)Cl.C=CC(=O)Oc1cccc(OC(=O)NCNC(=O)Oc2cccc(OC(=O)C=C)c2)c1.O=C(NCNC(=O)Oc1cccc(O)c1)Oc1cccc(O)c1.[B].
What is the InChIKey of CID 157452976?
The InChIKey is NSSRQVAGZYDOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O8.C15H14N2O6.C3H3ClO.CH4.B/c1-3-18(24)28-14-7-5-9-16(11-14)30-20(26)22-13-23-21(27)31-17-10-6-8-15(12-17)29-19(25)4-2;18-10-3-1-5-12(7-10)22-14(20)16-9-17-15(21)23-13-6-2-4-11(19)8-13;1-2-3(4)5;;/h3-12H,1-2,13H2,(H,22,26)(H,23,27);1-8,18-19H,9H2,(H,16,20)(H,17,21);2H,1H2;1H4;.
What are the key properties of CID 157452976?
CID 157452976 has a molecular weight of 862.03 g/mol, XLogP of 5.83, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157452976 is sourced from PubChem (CID 157452976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).