2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid

C34H36N2O4 — CID 122494026

IUPAC2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid
SMILESCCCCc1c2c(cc3c1=NCCC3)=C(c1ccc(OCC(=O)O)cc1)c1cc3c4c(c1O2)CCCN4CCC3
InChIInChI=1S/C34H36N2O4/c1-2-3-9-25-31-22(7-4-15-35-31)18-27-30(21-11-13-24(14-12-21)39-20-29(37)38)28-19-23-8-5-16-36-17-6-10-26(32(23)36)34(28)40-33(25)27/h11-14,18-19H,2-10,15-17,20H2,1H3,(H,37,38)
InChIKeyODIDWLCEJKXADF-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.11
Rot. Bonds7

About 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid

2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid (PubChem CID 122494026) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid
PubChem CID122494026
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid
SMILESCCCCc1c2c(cc3c1=NCCC3)=C(c1ccc(OCC(=O)O)cc1)c1cc3c4c(c1O2)CCCN4CCC3
InChIInChI=1S/C34H36N2O4/c1-2-3-9-25-31-22(7-4-15-35-31)18-27-30(21-11-13-24(14-12-21)39-20-29(37)38)28-19-23-8-5-16-36-17-6-10-26(32(23)36)34(28)40-33(25)27/h11-14,18-19H,2-10,15-17,20H2,1H3,(H,37,38)
InChIKeyODIDWLCEJKXADF-UHFFFAOYSA-N
XLogP5.11
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid (CID 122494026) is 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid is CCCCc1c2c(cc3c1=NCCC3)=C(c1ccc(OCC(=O)O)cc1)c1cc3c4c(c1O2)CCCN4CCC3.
What is the InChIKey of 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid?
The InChIKey is ODIDWLCEJKXADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-2-3-9-25-31-22(7-4-15-35-31)18-27-30(21-11-13-24(14-12-21)39-20-29(37)38)28-19-23-8-5-16-36-17-6-10-26(32(23)36)34(28)40-33(25)27/h11-14,18-19H,2-10,15-17,20H2,1H3,(H,37,38).
What are the key properties of 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid?
2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid has a molecular weight of 536.67 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-butyl-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4,6,11,13,16-heptaen-14-yl)phenoxy]acetic acid is sourced from PubChem (CID 122494026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).