tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate

C31H27N5O2 — CID 175400019

IUPACtert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)c(N)c1
InChIInChI=1S/C31H27N5O2/c1-31(2,3)38-30(37)18-4-11-26(28(32)12-18)27-16-25-15-23-8-7-21(34-23)13-19-5-6-20(33-19)14-22-9-10-24(35-22)17-29(27)36-25/h4-17,34-35H,32H2,1-3H3/b19-13-,20-14-,21-13-,22-14-,23-15-,24-17-,25-15-,29-17-
InChIKeyPQPUNGCGUOQUBQ-OAENUGHSSA-N
MW501.59 g/mol
LogP6.61
Rot. Bonds2

About tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate

tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate (PubChem CID 175400019) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate
PubChem CID175400019
Molecular FormulaC31H27N5O2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC Nametert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)c(N)c1
InChIInChI=1S/C31H27N5O2/c1-31(2,3)38-30(37)18-4-11-26(28(32)12-18)27-16-25-15-23-8-7-21(34-23)13-19-5-6-20(33-19)14-22-9-10-24(35-22)17-29(27)36-25/h4-17,34-35H,32H2,1-3H3/b19-13-,20-14-,21-13-,22-14-,23-15-,24-17-,25-15-,29-17-
InChIKeyPQPUNGCGUOQUBQ-OAENUGHSSA-N
XLogP6.61
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate?
The IUPAC name of tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate (CID 175400019) is tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate.
What is the SMILES notation for tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate?
The canonical SMILES for tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate is CC(C)(C)OC(=O)c1ccc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)c(N)c1.
What is the InChIKey of tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate?
The InChIKey is PQPUNGCGUOQUBQ-OAENUGHSSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-31(2,3)38-30(37)18-4-11-26(28(32)12-18)27-16-25-15-23-8-7-21(34-23)13-19-5-6-20(33-19)14-22-9-10-24(35-22)17-29(27)36-25/h4-17,34-35H,32H2,1-3H3/b19-13-,20-14-,21-13-,22-14-,23-15-,24-17-,25-15-,29-17-.
What are the key properties of tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate?
tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate has a molecular weight of 501.59 g/mol, XLogP of 6.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-(22,24-dihydroporphyrin-2-yl)benzoate is sourced from PubChem (CID 175400019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).