(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate

C37H40N2O4 — CID 102089245

IUPAC(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc4c(c3c2)N=CC2(O4)N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C37H40N2O4/c1-5-6-7-8-9-12-23-41-28-19-16-27(17-20-28)35(40)42-29-21-15-26-18-22-33-34(30(26)24-29)38-25-37(43-33)36(2,3)31-13-10-11-14-32(31)39(37)4/h10-11,13-22,24-25H,5-9,12,23H2,1-4H3
InChIKeyOQYPURWASOUIPI-UHFFFAOYSA-N
MW576.74 g/mol
LogP9.02
Rot. Bonds10

About (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate

(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate (PubChem CID 102089245) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate.

Molecular Properties

Compound Name(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
PubChem CID102089245
Molecular FormulaC37H40N2O4
Molecular Weight576.74 g/mol
Exact Mass576.30
IUPAC Name(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc4c(c3c2)N=CC2(O4)N(C)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C37H40N2O4/c1-5-6-7-8-9-12-23-41-28-19-16-27(17-20-28)35(40)42-29-21-15-26-18-22-33-34(30(26)24-29)38-25-37(43-33)36(2,3)31-13-10-11-14-32(31)39(37)4/h10-11,13-22,24-25H,5-9,12,23H2,1-4H3
InChIKeyOQYPURWASOUIPI-UHFFFAOYSA-N
XLogP9.02
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) octadecanoate
CID 58912271
1-O-ethyl 4-O-(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) butanedioate
CID 58309304
ethyl 2-(1',3',3'-trimethyl-5'-nonoxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl)oxyacetate
CID 12039437
methyl 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-8-carboxylate
CID 58338888
(2R)-1-hexadecyl-3,3-dimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 98326474
(2R)-1,3,3-trimethylspiro[indole-2,3'-naphtho[2,3-f][1,4]benzoxazine]
CID 2246263
(1',3',3'-trimethyl-5'-prop-2-enoyloxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) prop-2-enoate
CID 102362832
[(3S)-1',3',3'-trimethyl-5'-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]oxyspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 101087731
8-methoxy-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
CID 4676098
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
9'-methoxy-1,3,3-trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 139758445
(2R)-1,3,3,7'-tetramethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazin-7-ium]
CID 139200847

Frequently Asked Questions

What is the IUPAC name of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate?
The IUPAC name of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate (CID 102089245) is (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate.
What is the SMILES notation for (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate?
The canonical SMILES for (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc3ccc4c(c3c2)N=CC2(O4)N(C)c3ccccc3C2(C)C)cc1.
What is the InChIKey of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate?
The InChIKey is OQYPURWASOUIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-5-6-7-8-9-12-23-41-28-19-16-27(17-20-28)35(40)42-29-21-15-26-18-22-33-34(30(26)24-29)38-25-37(43-33)36(2,3)31-13-10-11-14-32(31)39(37)4/h10-11,13-22,24-25H,5-9,12,23H2,1-4H3.
What are the key properties of (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate?
(1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate has a molecular weight of 576.74 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl) 4-octoxybenzoate is sourced from PubChem (CID 102089245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).