3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine

C35H36N2O2 — CID 139315420

IUPAC3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCCCN1COc2ccc(C3(c4ccc5c(c4)CN(CCC)CO5)c4ccccc4-c4ccccc43)cc2C1
InChIInChI=1S/C35H36N2O2/c1-3-17-36-21-25-19-27(13-15-33(25)38-23-36)35(28-14-16-34-26(20-28)22-37(18-4-2)24-39-34)31-11-7-5-9-29(31)30-10-6-8-12-32(30)35/h5-16,19-20H,3-4,17-18,21-24H2,1-2H3
InChIKeyWLVXFAXKLOZUQW-UHFFFAOYSA-N
MW516.69 g/mol
LogP7.17
Rot. Bonds6

About 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine

3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 139315420) has the molecular formula C35H36N2O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID139315420
Molecular FormulaC35H36N2O2
Molecular Weight516.69 g/mol
Exact Mass516.28
IUPAC Name3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCCCN1COc2ccc(C3(c4ccc5c(c4)CN(CCC)CO5)c4ccccc4-c4ccccc43)cc2C1
InChIInChI=1S/C35H36N2O2/c1-3-17-36-21-25-19-27(13-15-33(25)38-23-36)35(28-14-16-34-26(20-28)22-37(18-4-2)24-39-34)31-11-7-5-9-29(31)30-10-6-8-12-32(30)35/h5-16,19-20H,3-4,17-18,21-24H2,1-2H3
InChIKeyWLVXFAXKLOZUQW-UHFFFAOYSA-N
XLogP7.17
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine (CID 139315420) is 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine is CCCN1COc2ccc(C3(c4ccc5c(c4)CN(CCC)CO5)c4ccccc4-c4ccccc43)cc2C1.
What is the InChIKey of 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is WLVXFAXKLOZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O2/c1-3-17-36-21-25-19-27(13-15-33(25)38-23-36)35(28-14-16-34-26(20-28)22-37(18-4-2)24-39-34)31-11-7-5-9-29(31)30-10-6-8-12-32(30)35/h5-16,19-20H,3-4,17-18,21-24H2,1-2H3.
What are the key properties of 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine?
3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 516.69 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-[9-(3-propyl-2,4-dihydro-1,3-benzoxazin-6-yl)fluoren-9-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 139315420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).