11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one

C32H27NO5 — CID 22121525

IUPAC11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one
SMILESCCCc1nc(=O)c2c3c(c4ccccc4c2o1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C32H27NO5/c1-4-7-27-33-31(34)28-26-18-19-32(20-10-14-22(35-2)15-11-20,21-12-16-23(36-3)17-13-21)38-29(26)24-8-5-6-9-25(24)30(28)37-27/h5-6,8-19H,4,7H2,1-3H3
InChIKeyRCGVDGWXKNFHRO-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.66
Rot. Bonds6

About 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one

11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one (PubChem CID 22121525) has the molecular formula C32H27NO5 and a molecular weight of 505.57 g/mol. Its IUPAC name is 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one.

Molecular Properties

Compound Name11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one
PubChem CID22121525
Molecular FormulaC32H27NO5
Molecular Weight505.57 g/mol
Exact Mass505.19
IUPAC Name11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one
SMILESCCCc1nc(=O)c2c3c(c4ccccc4c2o1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C32H27NO5/c1-4-7-27-33-31(34)28-26-18-19-32(20-10-14-22(35-2)15-11-20,21-12-16-23(36-3)17-13-21)38-29(26)24-8-5-6-9-25(24)30(28)37-27/h5-6,8-19H,4,7H2,1-3H3
InChIKeyRCGVDGWXKNFHRO-UHFFFAOYSA-N
XLogP6.66
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one?
The IUPAC name of 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one (CID 22121525) is 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one.
What is the SMILES notation for 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one?
The canonical SMILES for 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one is CCCc1nc(=O)c2c3c(c4ccccc4c2o1)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3.
What is the InChIKey of 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one?
The InChIKey is RCGVDGWXKNFHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO5/c1-4-7-27-33-31(34)28-26-18-19-32(20-10-14-22(35-2)15-11-20,21-12-16-23(36-3)17-13-21)38-29(26)24-8-5-6-9-25(24)30(28)37-27/h5-6,8-19H,4,7H2,1-3H3.
What are the key properties of 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one?
11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one has a molecular weight of 505.57 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-bis(4-methoxyphenyl)-4-propyl-3,12-dioxa-5-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),4,8(13),9,14,16-heptaen-6-one is sourced from PubChem (CID 22121525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).